CID 57696957

4-(2-methyl-1,3-thiazol-4-yl)butanoic acid

Structural Information

Molecular Formula
C8H11NO2S
SMILES
CC1=NC(=CS1)CCCC(=O)O
InChI
InChI=1S/C8H11NO2S/c1-6-9-7(5-12-6)3-2-4-8(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKey
UABSUFAXSCXNAR-UHFFFAOYSA-N
Compound name
4-(2-methyl-1,3-thiazol-4-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

185.05106 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05834 139.0
[M+Na]+ 208.04028 147.6
[M-H]- 184.04378 140.5
[M+NH4]+ 203.08488 159.4
[M+K]+ 224.01422 145.2
[M+H-H2O]+ 168.04832 133.4
[M+HCOO]- 230.04926 156.2
[M+CH3COO]- 244.06491 177.3
[M+Na-2H]- 206.02573 139.6
[M]+ 185.05051 142.1
[M]- 185.05161 142.1
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