PubChemLite - (2r)-n-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-oxo-n-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide (C16H17F3N6O2S)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)SC[C@H]2CC(=O)N2C(=O)N(C)CC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C16H17F3N6O2S/c1-23(8-10-3-5-11(6-4-10)16(17,18)19)15(27)25-12(7-13(25)26)9-28-14-20-21-22-24(14)2/h3-6,12H,7-9H2,1-2H3/t12-/m1/s1

InChIKey

YFUBUAGTPFZOMK-GFCCVEGCSA-N

Compound name

(2R)-N-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	415.11586	194.7
[M+Na]+	437.09780	201.1
[M-H]-	413.10130	195.5
[M+NH4]+	432.14240	194.8
[M+K]+	453.07174	199.4
[M+H-H2O]+	397.10584	175.9
[M+HCOO]-	459.10678	202.0
[M+CH3COO]-	473.12243	227.8
[M+Na-2H]-	435.08325	190.4
[M]+	414.10803	204.0
[M]-	414.10913	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.11586

194.7

[M+Na]+

437.09780

201.1

[M-H]-

413.10130

195.5

[M+NH4]+

432.14240

194.8

[M+K]+

453.07174

199.4

[M+H-H2O]+

397.10584

175.9

[M+HCOO]-

459.10678

202.0

[M+CH3COO]-

473.12243

227.8

[M+Na-2H]-

435.08325

190.4

[M]+

414.10803

204.0

[M]-

414.10913

204.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2r)-n-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-oxo-n-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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