CID 13114389

88628-87-9

Structural Information

Molecular Formula
C6H7NO3S
SMILES
CS1(=NC=C(C=C1)C(=O)O)=O
InChI
InChI=1S/C6H7NO3S/c1-11(10)3-2-5(4-7-11)6(8)9/h2-4H,1H3,(H,8,9)
InChIKey
PGGRSXMFTLBAPL-UHFFFAOYSA-N
Compound name
1-methyl-1-oxo-1lambda6-thia-2-azacyclohexa-1,3,5-triene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.01466 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.02194 132.3
[M+Na]+ 196.00388 144.2
[M+NH4]+ 191.04848 141.1
[M+K]+ 211.97782 136.0
[M-H]- 172.00738 132.3
[M+Na-2H]- 193.98933 139.3
[M]+ 173.01411 134.4
[M]- 173.01521 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

No patent data available for this compound.