CID 114268

63815-69-0

Structural Information

Molecular Formula
C14H18F3N2O3S
SMILES
CC1=[N+](C2=C(N1CCCCS(=O)(=O)O)C=C(C=C2)C(F)(F)F)C
InChI
InChI=1S/C14H17F3N2O3S/c1-10-18(2)12-6-5-11(14(15,16)17)9-13(12)19(10)7-3-4-8-23(20,21)22/h5-6,9H,3-4,7-8H2,1-2H3/p+1
InChIKey
HLCIRQVUJGLUEU-UHFFFAOYSA-O
Compound name
4-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.09903 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.10631 175.4
[M+Na]+ 374.08825 186.9
[M-H]- 350.09175 173.7
[M+NH4]+ 369.13285 189.2
[M+K]+ 390.06219 175.9
[M+H-H2O]+ 334.09629 169.8
[M+HCOO]- 396.09723 185.5
[M+CH3COO]- 410.11288 200.3
[M+Na-2H]- 372.07370 180.0
[M]+ 351.09848 177.8
[M]- 351.09958 177.8
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.