CID 99501

3-(acetylamino)-5-amino-4-hydroxybenzenesulfonic acid

Structural Information

Molecular Formula
C8H10N2O5S
SMILES
CC(=O)NC1=CC(=CC(=C1O)N)S(=O)(=O)O
InChI
InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)
InChIKey
SFUJTLIHMWZDTL-UHFFFAOYSA-N
Compound name
3-acetamido-5-amino-4-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

356
Patents

246.03104 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.03832 148.6
[M+Na]+ 269.02026 156.3
[M-H]- 245.02376 149.7
[M+NH4]+ 264.06486 164.1
[M+K]+ 284.99420 153.1
[M+H-H2O]+ 229.02830 142.7
[M+HCOO]- 291.02924 165.1
[M+CH3COO]- 305.04489 189.3
[M+Na-2H]- 267.00571 151.0
[M]+ 246.03049 148.7
[M]- 246.03159 148.7
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