CID 111953

68959-22-8

Structural Information

Molecular Formula
C17H16F3N2O3S
SMILES
CC1=[N+](C2=C(N1CC3=CC=C(C=C3)S(=O)(=O)O)C=C(C=C2)C(F)(F)F)C
InChI
InChI=1S/C17H15F3N2O3S/c1-11-21(2)15-8-5-13(17(18,19)20)9-16(15)22(11)10-12-3-6-14(7-4-12)26(23,24)25/h3-9H,10H2,1-2H3/p+1
InChIKey
KGIXTUWNRFHNHG-UHFFFAOYSA-O
Compound name
4-[[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.08337 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.09065 185.9
[M+Na]+ 408.07259 198.2
[M-H]- 384.07609 188.0
[M+NH4]+ 403.11719 198.1
[M+K]+ 424.04653 186.1
[M+H-H2O]+ 368.08063 179.2
[M+HCOO]- 430.08157 196.4
[M+CH3COO]- 444.09722 206.4
[M+Na-2H]- 406.05804 190.6
[M]+ 385.08282 187.5
[M]- 385.08392 187.5
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.