CID 6479384

1-isopropylsulfonyl-6-[(e)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine

Structural Information

Molecular Formula
C21H18F3N3O2S
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C/C#C)/C3=CC(=CC=C3)C(F)(F)F)N=C1N
InChI
InChI=1S/C21H18F3N3O2S/c1-4-6-17(14-7-5-8-16(11-14)21(22,23)24)15-9-10-18-19(12-15)27(20(25)26-18)30(28,29)13(2)3/h1,5-13H,2-3H3,(H2,25,26)/b17-6+
InChIKey
BVHAUFWVAAAUTR-UBKPWBPPSA-N
Compound name
1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.10718 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.11446 210.3
[M+Na]+ 456.09640 221.4
[M-H]- 432.09990 209.2
[M+NH4]+ 451.14100 218.4
[M+K]+ 472.07034 212.9
[M+H-H2O]+ 416.10444 193.8
[M+HCOO]- 478.10538 214.3
[M+CH3COO]- 492.12103 230.6
[M+Na-2H]- 454.08185 206.5
[M]+ 433.10663 204.2
[M]- 433.10773 204.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.