CID 121684

30377-68-5

Structural Information

Molecular Formula
C14H17ClF3N2O3S
SMILES
CCN1C(=[N+](C2=C1C=C(C(=C2)C(F)(F)F)Cl)CCCS(=O)(=O)O)C
InChI
InChI=1S/C14H16ClF3N2O3S/c1-3-19-9(2)20(5-4-6-24(21,22)23)12-7-10(14(16,17)18)11(15)8-13(12)19/h7-8H,3-6H2,1-2H3/p+1
InChIKey
FDUCVSFKFRCLCP-UHFFFAOYSA-O
Compound name
3-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.06006 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.06734 179.8
[M+Na]+ 408.04928 192.3
[M-H]- 384.05278 178.4
[M+NH4]+ 403.09388 193.3
[M+K]+ 424.02322 180.2
[M+H-H2O]+ 368.05732 175.1
[M+HCOO]- 430.05826 185.2
[M+CH3COO]- 444.07391 205.2
[M+Na-2H]- 406.03473 183.4
[M]+ 385.05951 184.4
[M]- 385.06061 184.4
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.