CID 114289

63816-04-6

Structural Information

Molecular Formula
C15H19ClF3N2O3S
SMILES
CCN1C(=[N+](C2=C1C=C(C(=C2)C(F)(F)F)Cl)CCCCS(=O)(=O)O)C
InChI
InChI=1S/C15H18ClF3N2O3S/c1-3-20-10(2)21(6-4-5-7-25(22,23)24)13-8-11(15(17,18)19)12(16)9-14(13)20/h8-9H,3-7H2,1-2H3/p+1
InChIKey
CCAPDUBSGCCVEZ-UHFFFAOYSA-O
Compound name
4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.0757 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.08298 184.4
[M+Na]+ 422.06492 196.5
[M-H]- 398.06842 182.8
[M+NH4]+ 417.10952 197.3
[M+K]+ 438.03886 184.1
[M+H-H2O]+ 382.07296 179.5
[M+HCOO]- 444.07390 189.5
[M+CH3COO]- 458.08955 208.1
[M+Na-2H]- 420.05037 187.6
[M]+ 399.07515 189.4
[M]- 399.07625 189.4
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.