CID 110234

68413-90-1

Structural Information

Molecular Formula
C13H16F3N2O3S
SMILES
CC1=[N+](C2=C(N1CCCS(=O)(=O)O)C=C(C=C2)C(F)(F)F)C
InChI
InChI=1S/C13H15F3N2O3S/c1-9-17(2)11-5-4-10(13(14,15)16)8-12(11)18(9)6-3-7-22(19,20)21/h4-5,8H,3,6-7H2,1-2H3/p+1
InChIKey
TTXYBYYCMISBGU-UHFFFAOYSA-O
Compound name
3-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.08337 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09065 170.8
[M+Na]+ 360.07259 182.7
[M-H]- 336.07609 169.3
[M+NH4]+ 355.11719 185.2
[M+K]+ 376.04653 172.0
[M+H-H2O]+ 320.08063 165.4
[M+HCOO]- 382.08157 181.2
[M+CH3COO]- 396.09722 197.4
[M+Na-2H]- 358.05804 175.8
[M]+ 337.08282 172.8
[M]- 337.08392 172.8
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.