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]+ 273.05398 159.1
[M+Na]+ 295.03592 165.9
[M-H]- 271.03942 160.5
[M+NH4]+ 290.08052 175.2
[M+K]+ 311.00986 164.3
[M+H-H2O]+ 255.04396 152.6
[M+HCOO]- 317.04490 175.5
[M+CH3COO]- 331.06055 194.6
[M+Na-2H]- 293.02137 157.1
[M]+ 272.04615 163.9
[M]- 272.04725 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.