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 152.7
[M+Na]+ 283.03592 160.5
[M-H]- 259.03942 155.1
[M+NH4]+ 278.08052 168.4
[M+K]+ 299.00986 157.9
[M+H-H2O]+ 243.04396 146.5
[M+HCOO]- 305.04490 170.4
[M+CH3COO]- 319.06055 194.5
[M+Na-2H]- 281.02137 155.1
[M]+ 260.04615 155.0
[M]- 260.04725 155.0
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