CID 3054234

71013-44-0

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

678
Patents

382.03903 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.04631 184.6
[M+Na]+ 405.02825 191.6
[M-H]- 381.03175 189.4
[M+NH4]+ 400.07285 197.1
[M+K]+ 421.00219 186.9
[M+H-H2O]+ 365.03629 178.0
[M+HCOO]- 427.03723 196.2
[M+CH3COO]- 441.05288 213.1
[M+Na-2H]- 403.01370 181.5
[M]+ 382.03848 191.8
[M]- 382.03958 191.8
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

patents stripe