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]+ 174.021936 129.2
[M+Na]+ 196.003878 139.4
[M-H]- 172.007384 131.2
[M+NH4]+ 191.048483 150.1
[M+K]+ 211.977818 137.3
[M+H-H2O]+ 156.011920 124.4
[M+HCOO]- 218.012861 146.7
[M+CH3COO]- 232.028511 172.2
[M+Na-2H]- 193.989326 134.8
[M]+ 173.01411142 131.9
[M]- 173.01520858 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.