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]+ 366.05663 178.9
[M+Na]+ 388.03857 191.0
[M-H]- 364.04207 180.6
[M+NH4]+ 383.08317 193.7
[M+K]+ 404.01251 178.9
[M+H-H2O]+ 348.04661 177.0
[M+HCOO]- 410.04755 183.8
[M+CH3COO]- 424.06320 201.8
[M+Na-2H]- 386.02402 181.7
[M]+ 365.04880 188.0
[M]- 365.04990 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