CID 6335654

Einecs 269-458-9

Structural Information

Molecular Formula
C26H28Cl2N3O6S
SMILES
CCN\1C2=CC(=C(C=C2N(/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC)CC(CS(=O)(=O)O)OC(=O)C)Cl)Cl
InChI
InChI=1S/C26H27Cl2N3O6S/c1-4-29-22-13-19(27)20(28)14-23(22)31(15-18(36-17(3)32)16-38(33,34)35)25(29)11-8-12-26-30(5-2)21-9-6-7-10-24(21)37-26/h6-14,18H,4-5,15-16H2,1-3H3/p+1
InChIKey
VUWMFLLNEXBFLA-UHFFFAOYSA-O
Compound name
2-acetyloxy-3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.1076 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.11488 238.4
[M+Na]+ 603.09682 247.0
[M-H]- 579.10032 243.5
[M+NH4]+ 598.14142 243.8
[M+K]+ 619.07076 236.1
[M+H-H2O]+ 563.10486 235.2
[M+HCOO]- 625.10580 237.0
[M+CH3COO]- 639.12145 239.0
[M+Na-2H]- 601.08227 236.0
[M]+ 580.10705 250.2
[M]- 580.10815 250.2
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.