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 129.2
[M+Na]+ 196.00388 139.4
[M-H]- 172.00738 131.2
[M+NH4]+ 191.04848 150.1
[M+K]+ 211.97782 137.3
[M+H-H2O]+ 156.01192 124.4
[M+HCOO]- 218.01286 146.7
[M+CH3COO]- 232.02851 172.2
[M+Na-2H]- 193.98933 134.8
[M]+ 173.01411 131.9
[M]- 173.01521 131.9
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.