CID 198158

4-benzimidazolesulfonic acid, 5,6,7-trichloro-2-(trifluoromethyl)-

Structural Information

Molecular Formula
C8H2Cl3F3N2O3S
SMILES
C12=C(C(=C(C(=C1Cl)Cl)Cl)S(=O)(=O)O)N=C(N2)C(F)(F)F
InChI
InChI=1S/C8H2Cl3F3N2O3S/c9-1-2(10)4-5(6(3(1)11)20(17,18)19)16-7(15-4)8(12,13)14/h(H,15,16)(H,17,18,19)
InChIKey
FWQRRDSRAJTOGV-UHFFFAOYSA-N
Compound name
5,6,7-trichloro-2-(trifluoromethyl)-1H-benzimidazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

367.88037 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.88765 163.1
[M+Na]+ 390.86959 177.7
[M-H]- 366.87309 159.8
[M+NH4]+ 385.91419 177.3
[M+K]+ 406.84353 170.3
[M+H-H2O]+ 350.87763 158.2
[M+HCOO]- 412.87857 159.3
[M+CH3COO]- 426.89422 201.8
[M+Na-2H]- 388.85504 164.6
[M]+ 367.87982 166.4
[M]- 367.88092 166.4
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

patents stripe