CID 53649304

Dtxsid00705669

Structural Information

Molecular Formula
C6H7NO3S
SMILES
CN1C(=O)CSC1=CC(=O)O
InChI
InChI=1S/C6H7NO3S/c1-7-4(8)3-11-5(7)2-6(9)10/h2H,3H2,1H3,(H,9,10)
InChIKey
ALNQRRSGSUDFFL-UHFFFAOYSA-N
Compound name
2-(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

173.01466 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.021936 134.5
[M+Na]+ 196.003878 143.2
[M-H]- 172.007384 135.9
[M+NH4]+ 191.048483 155.3
[M+K]+ 211.977818 141.0
[M+H-H2O]+ 156.011920 129.6
[M+HCOO]- 218.012861 150.0
[M+CH3COO]- 232.028511 172.9
[M+Na-2H]- 193.989326 133.7
[M]+ 173.01411142 134.4
[M]- 173.01520858 134.4
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