CID 2762415

Sodium 2-methyl-4,5-dihydro-1,3-thiazole-4-carboxylate

Structural Information

Molecular Formula
C5H7NO2S
SMILES
CC1=NC(CS1)C(=O)O
InChI
InChI=1S/C5H7NO2S/c1-3-6-4(2-9-3)5(7)8/h4H,2H2,1H3,(H,7,8)
InChIKey
AYLFNWRGEZKWFP-UHFFFAOYSA-N
Compound name
2-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

145.01974 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.02702 127.4
[M+Na]+ 168.00896 136.2
[M-H]- 144.01246 129.0
[M+NH4]+ 163.05356 149.3
[M+K]+ 183.98290 134.8
[M+H-H2O]+ 128.01700 122.3
[M+HCOO]- 190.01794 144.1
[M+CH3COO]- 204.03359 168.7
[M+Na-2H]- 165.99441 128.5
[M]+ 145.01919 128.0
[M]- 145.02029 128.0
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