CID 112593

Einecs 263-938-1

Structural Information

Molecular Formula
C21H24Cl2N3O3S
SMILES
CCN1C2=CC(=C(C=C2[N+](=C1C=CNC3=CC=CC=C3)CCC(C)S(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C21H23Cl2N3O3S/c1-3-25-19-13-17(22)18(23)14-20(19)26(12-10-15(2)30(27,28)29)21(25)9-11-24-16-7-5-4-6-8-16/h4-9,11,13-15H,3,10,12H2,1-2H3,(H,27,28,29)/p+1
InChIKey
FQBBPSDOXCQKMM-UHFFFAOYSA-O
Compound name
4-[2-(2-anilinoethenyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-1-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.09155 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.09883 208.7
[M+Na]+ 491.08077 217.9
[M-H]- 467.08427 212.8
[M+NH4]+ 486.12537 218.3
[M+K]+ 507.05471 204.1
[M+H-H2O]+ 451.08881 204.5
[M+HCOO]- 513.08975 212.9
[M+CH3COO]- 527.10540 222.0
[M+Na-2H]- 489.06622 210.4
[M]+ 468.09100 216.3
[M]- 468.09210 216.3
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.