CID 43142377

3-(1,3-thiazol-4-yl)propanoic acid

Structural Information

Molecular Formula
C6H7NO2S
SMILES
C1=C(N=CS1)CCC(=O)O
InChI
InChI=1S/C6H7NO2S/c8-6(9)2-1-5-3-10-4-7-5/h3-4H,1-2H2,(H,8,9)
InChIKey
FKMVNXSTIGKBCM-UHFFFAOYSA-N
Compound name
3-(1,3-thiazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

157.01974 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.027016 130.7
[M+Na]+ 180.008958 139.2
[M-H]- 156.012464 132.1
[M+NH4]+ 175.053563 151.9
[M+K]+ 195.982898 137.3
[M+H-H2O]+ 140.017000 125.1
[M+HCOO]- 202.017941 148.6
[M+CH3COO]- 216.033591 170.2
[M+Na-2H]- 177.994406 132.9
[M]+ 157.01919142 132.7
[M]- 157.02028858 132.7
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

patents stripe