CID 3054234

Succinamic acid, n-(5-carboxymethyl-4-(p-chlorophenyl)-2-thiazolyl)-, 5'-methyl ester

Structural Information

Molecular Formula

C₁₆H₁₅ClN₂O₅S

SMILES

COC(=O)CC1=C(N=C(S1)NC(=O)CCC(=O)O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C16H15ClN2O5S/c1-24-14(23)8-11-15(9-2-4-10(17)5-3-9)19-16(25-11)18-12(20)6-7-13(21)22/h2-5H,6-8H2,1H3,(H,21,22)(H,18,19,20)

InChIKey

IMCUVBSHZXQITN-UHFFFAOYSA-N

Compound name

4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 846
Patents: 382.03903 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	383.046306	184.6
[M+Na]+	405.028248	191.6
[M-H]-	381.031754	189.4
[M+NH4]+	400.072853	197.1
[M+K]+	421.002188	186.9
[M+H-H2O]+	365.036290	178.0
[M+HCOO]-	427.037231	196.2
[M+CH3COO]-	441.052881	213.1
[M+Na-2H]-	403.013696	181.5
[M]+	382.03848142	191.8
[M]-	382.03957858	191.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe