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 257.6
[M+Na]+ 762.06442 263.4
[M-H]- 738.06792 257.9
[M+NH4]+ 757.10902 257.7
[M+K]+ 778.03836 253.5
[M+H-H2O]+ 722.07246 257.1
[M+HCOO]- 784.07340 238.6
[M+CH3COO]- 798.08905 259.6
[M+Na-2H]- 760.04987 253.2
[M]+ 739.07465 267.4
[M]- 739.07575 267.4
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

patents stripe