CID 116930

70900-30-0

Structural Information

Molecular Formula
C9H12N2O5S
SMILES
CC(=O)NC1=CC(=C(C(=C1)S(=O)(=O)O)OC)N
InChI
InChI=1S/C9H12N2O5S/c1-5(12)11-6-3-7(10)9(16-2)8(4-6)17(13,14)15/h3-4H,10H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKey
IGLOCMMNXMYDKL-UHFFFAOYSA-N
Compound name
5-acetamido-3-amino-2-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

260.0467 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05398 155.2
[M+Na]+ 283.03592 163.0
[M+NH4]+ 278.08052 159.9
[M+K]+ 299.00986 159.3
[M-H]- 259.03942 154.3
[M+Na-2H]- 281.02137 157.6
[M]+ 260.04615 156.0
[M]- 260.04725 156.0
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