CID 102978

Einecs 263-943-9

Structural Information

Molecular Formula
C29H35Cl4N4O6S2
SMILES
CCN1C2=CC(=C(C=C2[N+](=C1C=CC=C3N(C4=CC(=C(C=C4N3CCC(C)S(=O)(=O)O)Cl)Cl)CC)CCC(C)S(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C29H34Cl4N4O6S2/c1-5-34-24-14-20(30)22(32)16-26(24)36(12-10-18(3)44(38,39)40)28(34)8-7-9-29-35(6-2)25-15-21(31)23(33)17-27(25)37(29)13-11-19(4)45(41,42)43/h7-9,14-19H,5-6,10-13H2,1-4H3,(H-,38,39,40,41,42,43)/p+1
InChIKey
RJWQRNRJJGAMJG-UHFFFAOYSA-O
Compound name
4-[5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

739.0752 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.08248 269.3
[M+Na]+ 762.06442 280.3
[M+NH4]+ 757.10902 271.1
[M+K]+ 778.03836 273.9
[M-H]- 738.06792 267.6
[M+Na-2H]- 760.04987 267.0
[M]+ 739.07465 272.0
[M]- 739.07575 272.0
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