CID 6438178

Einecs 248-851-9

Structural Information

Molecular Formula
C27H31Cl4N4O3S
SMILES
CCN1C2=CC(=C(C=C2[N+](=C1/C=C/C=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CCC(C)S(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C27H30Cl4N4O3S/c1-5-32-22-13-18(28)19(29)14-23(22)33(6-2)26(32)9-8-10-27-34(7-3)24-15-20(30)21(31)16-25(24)35(27)12-11-17(4)39(36,37)38/h8-10,13-17H,5-7,11-12H2,1-4H3/p+1
InChIKey
CBCXVHROZDDZRK-UHFFFAOYSA-O
Compound name
4-[5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

631.0871 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.09438 248.4
[M+Na]+ 654.07632 257.8
[M-H]- 630.07982 249.0
[M+NH4]+ 649.12092 252.8
[M+K]+ 670.05026 245.3
[M+H-H2O]+ 614.08436 244.2
[M+HCOO]- 676.08530 235.9
[M+CH3COO]- 690.10095 248.5
[M+Na-2H]- 652.06177 240.5
[M]+ 631.08655 256.9
[M]- 631.08765 256.9
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.