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
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 |
Literature stripe
No literature data available for this compound.