CID 58373762

1497119-60-4

Structural Information

Molecular Formula
C6H5NO3S
SMILES
CC1=NC(=CS1)C(=O)C(=O)O
InChI
InChI=1S/C6H5NO3S/c1-3-7-4(2-11-3)5(8)6(9)10/h2H,1H3,(H,9,10)
InChIKey
MEIHQZPKHPXGDV-UHFFFAOYSA-N
Compound name
2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

170.99901 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.006286 132.6
[M+Na]+ 193.988228 141.8
[M-H]- 169.991734 134.5
[M+NH4]+ 189.032833 153.3
[M+K]+ 209.962168 140.3
[M+H-H2O]+ 153.996270 127.3
[M+HCOO]- 215.997211 149.8
[M+CH3COO]- 230.012861 173.4
[M+Na-2H]- 191.973676 133.2
[M]+ 170.99846142 135.1
[M]- 170.99955858 135.1
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