PubChemLite - Chembl299670 (C17H16BrF2N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)Br)C(=O)N[C@H](C)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O

InChI

InChI=1S/C17H16BrF2N5O2S/c1-9-14(28-16(18)23-9)15(26)24-10(2)17(27,6-25-8-21-7-22-25)12-4-3-11(19)5-13(12)20/h3-5,7-8,10,27H,6H2,1-2H3,(H,24,26)/t10-,17-/m1/s1

InChIKey

JNVSGTAUVGPCEU-BMLIUANNSA-N

Compound name

2-bromo-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-1,3-thiazole-5-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]+	472.02488	189.2
[M+Na]+	494.00682	202.0
[M-H]-	470.01032	195.3
[M+NH4]+	489.05142	200.1
[M+K]+	509.98076	188.8
[M+H-H2O]+	454.01486	186.3
[M+HCOO]-	516.01580	200.2
[M+CH3COO]-	530.03145	225.3
[M+Na-2H]-	491.99227	188.7
[M]+	471.01705	210.2
[M]-	471.01815	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.02488

189.2

[M+Na]+

494.00682

202.0

[M-H]-

470.01032

195.3

[M+NH4]+

489.05142

200.1

[M+K]+

509.98076

188.8

[M+H-H2O]+

454.01486

186.3

[M+HCOO]-

516.01580

200.2

[M+CH3COO]-

530.03145

225.3

[M+Na-2H]-

491.99227

188.7

[M]+

471.01705

210.2

[M]-

471.01815

210.2

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

Chembl299670

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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