CID 113892

Einecs 264-480-5

Structural Information

Molecular Formula
C27H29F6N4O6S2
SMILES
CN1C2=C(C=C(C=C2)C(F)(F)F)N(C1=CC=CC3=[N+](C4=C(N3CCCS(=O)(=O)O)C=C(C=C4)C(F)(F)F)C)CCCS(=O)(=O)O
InChI
InChI=1S/C27H28F6N4O6S2/c1-34-20-10-8-18(26(28,29)30)16-22(20)36(12-4-14-44(38,39)40)24(34)6-3-7-25-35(2)21-11-9-19(27(31,32)33)17-23(21)37(25)13-5-15-45(41,42)43/h3,6-11,16-17H,4-5,12-15H2,1-2H3,(H-,38,39,40,41,42,43)/p+1
InChIKey
HMDBMTOGXUNXIX-UHFFFAOYSA-O
Compound name
3-[3-methyl-2-[3-[1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.14325 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.15053 231.0
[M+Na]+ 706.13247 233.2
[M+NH4]+ 701.17707 228.7
[M+K]+ 722.10641 232.0
[M-H]- 682.13597 222.7
[M+Na-2H]- 704.11792 227.5
[M]+ 683.14270 229.0
[M]- 683.14380 229.0
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

No patent data available for this compound.