CID 15332933

68162-29-8

Structural Information

Molecular Formula
C25H28Cl2N3O4S
SMILES
CCN\1C2=CC(=C(C=C2N(/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC)CCCCS(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C25H27Cl2N3O4S/c1-3-28-21-16-18(26)19(27)17-22(21)30(14-7-8-15-35(31,32)33)24(28)12-9-13-25-29(4-2)20-10-5-6-11-23(20)34-25/h5-6,9-13,16-17H,3-4,7-8,14-15H2,1-2H3/p+1
InChIKey
ZGMJSLOKTMOPIY-UHFFFAOYSA-O
Compound name
4-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

536.11774 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.12502 233.5
[M+Na]+ 559.10696 244.0
[M-H]- 535.11046 238.2
[M+NH4]+ 554.15156 241.1
[M+K]+ 575.08090 230.9
[M+H-H2O]+ 519.11500 229.5
[M+HCOO]- 581.11594 233.6
[M+CH3COO]- 595.13159 231.9
[M+Na-2H]- 557.09241 231.6
[M]+ 536.11719 244.0
[M]- 536.11829 244.0
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

patents stripe