CID 13065295

Schembl10561340

Structural Information

Molecular Formula
C9H12N2O5S
SMILES
CNS(=O)(=O)C1=C(C=C(C(=C1)C(=O)O)OC)N
InChI
InChI=1S/C9H12N2O5S/c1-11-17(14,15)8-3-5(9(12)13)7(16-2)4-6(8)10/h3-4,11H,10H2,1-2H3,(H,12,13)
InChIKey
BNSPURHCZHGMCS-UHFFFAOYSA-N
Compound name
4-amino-2-methoxy-5-(methylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

260.0467 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.053976 152.4
[M+Na]+ 283.035918 160.1
[M-H]- 259.039424 154.8
[M+NH4]+ 278.080523 168.0
[M+K]+ 299.009858 157.5
[M+H-H2O]+ 243.043960 146.1
[M+HCOO]- 305.044901 170.1
[M+CH3COO]- 319.060551 195.2
[M+Na-2H]- 281.021366 154.9
[M]+ 260.04615142 154.8
[M]- 260.04724858 154.8
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