CID 113894

63815-89-4

Structural Information

Molecular Formula
C23H21N2O4S2
SMILES
CCSC1=[N+](C(=O)C(=CC=C2N(C3=CC=CC=C3O2)CC4=CC=CC=C4)S1)CC(=O)O
InChI
InChI=1S/C23H20N2O4S2/c1-2-30-23-25(15-21(26)27)22(28)19(31-23)12-13-20-24(14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)29-20/h3-13H,2,14-15H2,1H3/p+1
InChIKey
UXLNGRPVPBOCSR-UHFFFAOYSA-O
Compound name
2-[5-[2-(3-benzyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-4-oxo-1,3-thiazol-3-ium-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.09427 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.10155 208.5
[M+Na]+ 476.08349 216.5
[M-H]- 452.08699 216.5
[M+NH4]+ 471.12809 218.3
[M+K]+ 492.05743 204.6
[M+H-H2O]+ 436.09153 205.1
[M+HCOO]- 498.09247 215.7
[M+CH3COO]- 512.10812 216.6
[M+Na-2H]- 474.06894 205.3
[M]+ 453.09372 211.6
[M]- 453.09482 211.6
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.