CID 12393939

3-methoxy-1,2-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H5NO3S
SMILES
COC1=NSC=C1C(=O)O
InChI
InChI=1S/C5H5NO3S/c1-9-4-3(5(7)8)2-10-6-4/h2H,1H3,(H,7,8)
InChIKey
HFIVBUVVMPQPTK-UHFFFAOYSA-N
Compound name
3-methoxy-1,2-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

158.99901 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.006286 128.7
[M+Na]+ 181.988228 138.3
[M-H]- 157.991734 130.6
[M+NH4]+ 177.032833 150.0
[M+K]+ 197.962168 137.2
[M+H-H2O]+ 141.996270 123.4
[M+HCOO]- 203.997211 147.1
[M+CH3COO]- 218.012861 170.4
[M+Na-2H]- 179.973676 130.9
[M]+ 158.99846142 132.1
[M]- 158.99955858 132.1
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