CID 20388953

3-(2-methyl-1,3-thiazol-5-yl)propanoic acid

Structural Information

Molecular Formula
C7H9NO2S
SMILES
CC1=NC=C(S1)CCC(=O)O
InChI
InChI=1S/C7H9NO2S/c1-5-8-4-6(11-5)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKey
DXWAMOUMQYPGDC-UHFFFAOYSA-N
Compound name
3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

171.0354 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.042676 134.6
[M+Na]+ 194.024618 143.5
[M-H]- 170.028124 136.2
[M+NH4]+ 189.069223 155.5
[M+K]+ 209.998558 141.4
[M+H-H2O]+ 154.032660 129.1
[M+HCOO]- 216.033601 152.1
[M+CH3COO]- 230.049251 174.3
[M+Na-2H]- 192.010066 135.6
[M]+ 171.03485142 137.3
[M]- 171.03594858 137.3
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