CID 90475

24351-11-9

Structural Information

Molecular Formula
C13H17Cl2N2O3S
SMILES
CCN1C(=[N+](C2=CC(=C(C=C21)Cl)Cl)CCCS(=O)(=O)O)C
InChI
InChI=1S/C13H16Cl2N2O3S/c1-3-16-9(2)17(5-4-6-21(18,19)20)13-8-11(15)10(14)7-12(13)16/h7-8H,3-6H2,1-2H3/p+1
InChIKey
YIJRSWRDGVWRPF-UHFFFAOYSA-O
Compound name
3-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

351.0337 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.04098 174.4
[M+Na]+ 374.02292 186.9
[M-H]- 350.02642 176.2
[M+NH4]+ 369.06752 189.7
[M+K]+ 389.99686 175.0
[M+H-H2O]+ 334.03096 172.7
[M+HCOO]- 396.03190 179.6
[M+CH3COO]- 410.04755 198.9
[M+Na-2H]- 372.00837 177.7
[M]+ 351.03315 183.1
[M]- 351.03425 183.1
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