PubChemLite - 312935-11-8 (C18H20ClF3N4OS)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)NC(=O)C2=NN3C(CC(NC3=C2Cl)C4=CC=CS4)C(F)(F)F

InChI

InChI=1S/C18H20ClF3N4OS/c19-14-15(17(27)23-10-5-2-1-3-6-10)25-26-13(18(20,21)22)9-11(24-16(14)26)12-7-4-8-28-12/h4,7-8,10-11,13,24H,1-3,5-6,9H2,(H,23,27)

InChIKey

QGXLRPBMOJPXQK-UHFFFAOYSA-N

Compound name

3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-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]+	433.10713	194.9
[M+Na]+	455.08907	202.3
[M-H]-	431.09257	196.7
[M+NH4]+	450.13367	205.9
[M+K]+	471.06301	194.6
[M+H-H2O]+	415.09711	185.0
[M+HCOO]-	477.09805	196.2
[M+CH3COO]-	491.11370	201.8
[M+Na-2H]-	453.07452	190.0
[M]+	432.09930	190.2
[M]-	432.10040	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.10713

194.9

[M+Na]+

455.08907

202.3

[M-H]-

431.09257

196.7

[M+NH4]+

450.13367

205.9

[M+K]+

471.06301

194.6

[M+H-H2O]+

415.09711

185.0

[M+HCOO]-

477.09805

196.2

[M+CH3COO]-

491.11370

201.8

[M+Na-2H]-

453.07452

190.0

[M]+

432.09930

190.2

[M]-

432.10040

190.2

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

312935-11-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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