CID 6913061

Einecs 251-605-3

Structural Information

Molecular Formula
C31H35Cl2F6N4O6S2
SMILES
CCN1C2=C(C=C(C(=C2)Cl)C(F)(F)F)[N+](=C1/C=C/C=C/3\N(C4=C(N3CCCCS(=O)(=O)O)C=C(C(=C4)Cl)C(F)(F)F)CC)CCCCS(=O)(=O)O
InChI
InChI=1S/C31H34Cl2F6N4O6S2/c1-3-40-26-18-22(32)20(30(34,35)36)16-24(26)42(12-5-7-14-50(44,45)46)28(40)10-9-11-29-41(4-2)27-19-23(33)21(31(37,38)39)17-25(27)43(29)13-6-8-15-51(47,48)49/h9-11,16-19H,3-8,12-15H2,1-2H3,(H-,44,45,46,47,48,49)/p+1
InChIKey
XANCEPFJVOFMPO-UHFFFAOYSA-O
Compound name
4-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.1279 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.13518 275.5
[M+Na]+ 830.11712 282.7
[M-H]- 806.12062 270.3
[M+NH4]+ 825.16172 272.4
[M+K]+ 846.09106 268.8
[M+H-H2O]+ 790.12516 269.4
[M+HCOO]- 852.12610 258.8
[M+CH3COO]- 866.14175 270.6
[M+Na-2H]- 828.10257 275.2
[M]+ 807.12735 281.3
[M]- 807.12845 281.3
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.