CID 122916

32634-37-0

Structural Information

Molecular Formula
C14H19Cl2N2O3S
SMILES
CCN1C(=[N+](C2=CC(=C(C=C21)Cl)Cl)CCCCS(=O)(=O)O)C
InChI
InChI=1S/C14H18Cl2N2O3S/c1-3-17-10(2)18(6-4-5-7-22(19,20)21)14-9-12(16)11(15)8-13(14)17/h8-9H,3-7H2,1-2H3/p+1
InChIKey
FIFXKAVKRSMYDR-UHFFFAOYSA-O
Compound name
4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

365.04935 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.056626 178.9
[M+Na]+ 388.038568 191.0
[M-H]- 364.042074 180.6
[M+NH4]+ 383.083173 193.7
[M+K]+ 404.012508 178.9
[M+H-H2O]+ 348.046610 177.0
[M+HCOO]- 410.047551 183.8
[M+CH3COO]- 424.063201 201.8
[M+Na-2H]- 386.024016 181.7
[M]+ 365.04880142 188.0
[M]- 365.04989858 188.0
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

patents stripe