CID 113113

63175-96-2

Structural Information

Molecular Formula
C14H19Cl2N2O3S
SMILES
CCN1C(=[N+](C2=CC(=C(C=C21)Cl)Cl)CCC(C)S(=O)(=O)O)C
InChI
InChI=1S/C14H18Cl2N2O3S/c1-4-17-10(3)18(6-5-9(2)22(19,20)21)14-8-12(16)11(15)7-13(14)17/h7-9H,4-6H2,1-3H3/p+1
InChIKey
RMGCGNFGAHQWEQ-UHFFFAOYSA-O
Compound name
4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
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 177.3
[M+Na]+ 388.038568 189.1
[M-H]- 364.042074 179.2
[M+NH4]+ 383.083173 192.1
[M+K]+ 404.012508 177.5
[M+H-H2O]+ 348.046610 175.7
[M+HCOO]- 410.047551 181.3
[M+CH3COO]- 424.063201 202.5
[M+Na-2H]- 386.024016 179.4
[M]+ 365.04880142 186.0
[M]- 365.04989858 186.0
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