PubChemLite - Tm38837 (C30H25Cl2F3N4OS)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(S4)C#CC5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)

InChIKey

VQOCBFYUDSBDCZ-UHFFFAOYSA-N

Compound name

1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-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]+	617.11513	244.1
[M+Na]+	639.09707	255.1
[M-H]-	615.10057	247.8
[M+NH4]+	634.14167	246.4
[M+K]+	655.07101	241.9
[M+H-H2O]+	599.10511	225.0
[M+HCOO]-	661.10605	239.2
[M+CH3COO]-	675.12170	246.7
[M+Na-2H]-	637.08252	233.1
[M]+	616.10730	239.5
[M]-	616.10840	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.11513

244.1

[M+Na]+

639.09707

255.1

[M-H]-

615.10057

247.8

[M+NH4]+

634.14167

246.4

[M+K]+

655.07101

241.9

[M+H-H2O]+

599.10511

225.0

[M+HCOO]-

661.10605

239.2

[M+CH3COO]-

675.12170

246.7

[M+Na-2H]-

637.08252

233.1

[M]+

616.10730

239.5

[M]-

616.10840

239.5

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

Tm38837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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