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]+ 172.00629 134.9
[M+Na]+ 193.98823 144.2
[M+NH4]+ 189.03283 141.8
[M+K]+ 209.96217 140.7
[M-H]- 169.99173 133.8
[M+Na-2H]- 191.97368 137.7
[M]+ 170.99846 136.0
[M]- 170.99956 136.0
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