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 255.0
[M+Na]+ 706.13247 263.1
[M-H]- 682.13597 249.8
[M+NH4]+ 701.17707 254.7
[M+K]+ 722.10641 249.5
[M+H-H2O]+ 666.14051 248.3
[M+HCOO]- 728.14145 248.0
[M+CH3COO]- 742.15710 252.5
[M+Na-2H]- 704.11792 257.4
[M]+ 683.14270 256.0
[M]- 683.14380 256.0
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.