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 201.3
[M+Na]+ 476.08349 214.2
[M+NH4]+ 471.12809 208.2
[M+K]+ 492.05743 208.0
[M-H]- 452.08699 207.1
[M+Na-2H]- 474.06894 205.2
[M]+ 453.09372 205.8
[M]- 453.09482 205.8
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.