CID 109251

68239-66-7

Structural Information

Molecular Formula
C15H19Cl2N2O5S
SMILES
CCN1C(=[N+](C2=CC(=C(C=C21)Cl)Cl)CC(CS(=O)(=O)O)OC(=O)C)C
InChI
InChI=1S/C15H18Cl2N2O5S/c1-4-18-9(2)19(15-6-13(17)12(16)5-14(15)18)7-11(24-10(3)20)8-25(21,22)23/h5-6,11H,4,7-8H2,1-3H3/p+1
InChIKey
YDAYQPHRGVZIAT-UHFFFAOYSA-O
Compound name
2-acetyloxy-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

0
References

0
Patents

409.03918 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.04646 184.9
[M+Na]+ 432.02840 195.5
[M-H]- 408.03190 186.9
[M+NH4]+ 427.07300 197.5
[M+K]+ 448.00234 185.1
[M+H-H2O]+ 392.03644 183.4
[M+HCOO]- 454.03738 188.3
[M+CH3COO]- 468.05303 208.7
[M+Na-2H]- 430.01385 186.5
[M]+ 409.03863 195.4
[M]- 409.03973 195.4
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.