CID 135542191

4-thiazoleacetic acid, 2-[[(2z)-4-oxo-5-phenyl-2-thiazolidinylidene]amino]-, ethyl ester

Structural Information

Molecular Formula
C16H15N3O3S2
SMILES
CCOC(=O)CC1=CSC(=N1)/N=C\2/NC(=O)C(S2)C3=CC=CC=C3
InChI
InChI=1S/C16H15N3O3S2/c1-2-22-12(20)8-11-9-23-15(17-11)19-16-18-14(21)13(24-16)10-6-4-3-5-7-10/h3-7,9,13H,2,8H2,1H3,(H,17,18,19,21)
InChIKey
VNEDKPVWXNFIIH-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[(Z)-(4-oxo-5-phenyl-1,3-thiazolidin-2-ylidene)amino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.05548 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.06276 182.9
[M+Na]+ 384.04470 191.1
[M-H]- 360.04820 190.6
[M+NH4]+ 379.08930 197.1
[M+K]+ 400.01864 185.6
[M+H-H2O]+ 344.05274 175.9
[M+HCOO]- 406.05368 195.4
[M+CH3COO]- 420.06933 209.5
[M+Na-2H]- 382.03015 178.7
[M]+ 361.05493 185.8
[M]- 361.05603 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.