CID 716503

326915-74-6

Structural Information

Molecular Formula
C10H12N2O5S
SMILES
CC1=C(SC(=N1)NC(=O)CCC(=O)O)C(=O)OC
InChI
InChI=1S/C10H12N2O5S/c1-5-8(9(16)17-2)18-10(11-5)12-6(13)3-4-7(14)15/h3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKey
HFHFIPPEYFLESS-UHFFFAOYSA-N
Compound name
4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0467 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.053976 159.1
[M+Na]+ 295.035918 165.9
[M-H]- 271.039424 160.5
[M+NH4]+ 290.080523 175.2
[M+K]+ 311.009858 164.3
[M+H-H2O]+ 255.043960 152.6
[M+HCOO]- 317.044901 175.5
[M+CH3COO]- 331.060551 194.6
[M+Na-2H]- 293.021366 157.1
[M]+ 272.04615142 163.9
[M]- 272.04724858 163.9
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.