CID 2760609

3-(1,3-thiazol-2-yl)propanoic acid

Structural Information

Molecular Formula
C6H7NO2S
SMILES
C1=CSC(=N1)CCC(=O)O
InChI
InChI=1S/C6H7NO2S/c8-6(9)2-1-5-7-3-4-10-5/h3-4H,1-2H2,(H,8,9)
InChIKey
OJTQVDTVCPIZQH-UHFFFAOYSA-N
Compound name
3-(1,3-thiazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

194
Patents

157.01974 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.02702 130.7
[M+Na]+ 180.00896 139.2
[M-H]- 156.01246 132.1
[M+NH4]+ 175.05356 151.9
[M+K]+ 195.98290 137.3
[M+H-H2O]+ 140.01700 125.1
[M+HCOO]- 202.01794 148.6
[M+CH3COO]- 216.03359 170.2
[M+Na-2H]- 177.99441 132.9
[M]+ 157.01919 132.7
[M]- 157.02029 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

literature stripe

Patent stripe

patents stripe