CID 3054236

Thiazole-5-acetic acid, 4-(p-chlorophenyl)-2-(2,5-dioxo-3-pyrrolin-1-yl)-, methyl ester

Structural Information

Molecular Formula
C16H11ClN2O4S
SMILES
COC(=O)CC1=C(N=C(S1)N2C(=O)C=CC2=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11ClN2O4S/c1-23-14(22)8-11-15(9-2-4-10(17)5-3-9)18-16(24-11)19-12(20)6-7-13(19)21/h2-7H,8H2,1H3
InChIKey
STVSAZUIMQHHGY-UHFFFAOYSA-N
Compound name
methyl 2-[4-(4-chlorophenyl)-2-(2,5-dioxopyrrol-1-yl)-1,3-thiazol-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.01282 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.02010 181.8
[M+Na]+ 385.00204 193.3
[M-H]- 361.00554 191.1
[M+NH4]+ 380.04664 197.2
[M+K]+ 400.97598 188.1
[M+H-H2O]+ 345.01008 175.1
[M+HCOO]- 407.01102 195.4
[M+CH3COO]- 421.02667 208.7
[M+Na-2H]- 382.98749 177.2
[M]+ 362.01227 189.7
[M]- 362.01337 189.7
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.