CID 6479385

Chembl341359

Structural Information

Molecular Formula
C21H18F3N3O3S
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C/C#C)/C3=CC=C(C=C3)OC(F)(F)F)N=C1N
InChI
InChI=1S/C21H18F3N3O3S/c1-4-5-17(14-6-9-16(10-7-14)30-21(22,23)24)15-8-11-18-19(12-15)27(20(25)26-18)31(28,29)13(2)3/h1,5-13H,2-3H3,(H2,25,26)/b17-5+
InChIKey
LJWZLMBLELBVME-YAXRCOADSA-N
Compound name
1-propan-2-ylsulfonyl-6-[(E)-1-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.1021 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.10938 212.7
[M+Na]+ 472.09132 223.3
[M-H]- 448.09482 211.5
[M+NH4]+ 467.13592 220.1
[M+K]+ 488.06526 215.6
[M+H-H2O]+ 432.09936 196.1
[M+HCOO]- 494.10030 216.8
[M+CH3COO]- 508.11595 232.5
[M+Na-2H]- 470.07677 209.2
[M]+ 449.10155 207.8
[M]- 449.10265 207.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.