CID 682437

55526-60-8

Structural Information

Molecular Formula
C13H16F3N2O2S
SMILES
CCN1C(=[N+](C2=C1C=C(C=C2)S(=O)(=O)C(F)(F)F)CC)C
InChI
InChI=1S/C13H16F3N2O2S/c1-4-17-9(3)18(5-2)12-8-10(6-7-11(12)17)21(19,20)13(14,15)16/h6-8H,4-5H2,1-3H3/q+1
InChIKey
SPCZLBSWEQQCDW-UHFFFAOYSA-N
Compound name
1,3-diethyl-2-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

321.08847 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.09575 167.3
[M+Na]+ 344.07769 180.1
[M-H]- 320.08119 167.3
[M+NH4]+ 339.12229 183.2
[M+K]+ 360.05163 169.6
[M+H-H2O]+ 304.08573 161.8
[M+HCOO]- 366.08667 179.1
[M+CH3COO]- 380.10232 197.9
[M+Na-2H]- 342.06314 172.3
[M]+ 321.08792 169.8
[M]- 321.08902 169.8
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

No patent data available for this compound.