PubChemLite - Sgr-1505 (C18H12ClF4N9O)

Structural Information

Molecular Formula

SMILES

C[C@]1(CN(C2=C1N3C(=CC(=N3)F)N=C2)C(=O)NC4=CC(=C(N=C4)N5N=CC=N5)Cl)C(F)(F)F

InChI

InChI=1S/C18H12ClF4N9O/c1-17(18(21,22)23)8-30(11-7-24-13-5-12(20)29-31(13)14(11)17)16(33)28-9-4-10(19)15(25-6-9)32-26-2-3-27-32/h2-7H,8H2,1H3,(H,28,33)/t17-/m1/s1

InChIKey

DEMHKALZEXJNJH-QGZVFWFLSA-N

Compound name

(3R)-N-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]-11-fluoro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-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]+	482.08623	201.4
[M+Na]+	504.06817	215.5
[M-H]-	480.07167	202.0
[M+NH4]+	499.11277	208.6
[M+K]+	520.04211	207.3
[M+H-H2O]+	464.07621	187.1
[M+HCOO]-	526.07715	207.0
[M+CH3COO]-	540.09280	208.8
[M+Na-2H]-	502.05362	200.4
[M]+	481.07840	203.5
[M]-	481.07950	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.08623

201.4

[M+Na]+

504.06817

215.5

[M-H]-

480.07167

202.0

[M+NH4]+

499.11277

208.6

[M+K]+

520.04211

207.3

[M+H-H2O]+

464.07621

187.1

[M+HCOO]-

526.07715

207.0

[M+CH3COO]-

540.09280

208.8

[M+Na-2H]-

502.05362

200.4

[M]+

481.07840

203.5

[M]-

481.07950

203.5

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

Sgr-1505

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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