CID 6939

4-acetamido-2-aminobenzenesulfonic acid

Structural Information

Molecular Formula
C8H10N2O4S
SMILES
CC(=O)NC1=CC(=C(C=C1)S(=O)(=O)O)N
InChI
InChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-8(7(9)4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKey
FOINSAWEWXUXPQ-UHFFFAOYSA-N
Compound name
4-acetamido-2-aminobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

936
Patents

230.03613 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04341 145.8
[M+Na]+ 253.02535 153.6
[M-H]- 229.02885 148.2
[M+NH4]+ 248.06995 162.7
[M+K]+ 268.99929 150.5
[M+H-H2O]+ 213.03339 139.8
[M+HCOO]- 275.03433 163.8
[M+CH3COO]- 289.04998 187.8
[M+Na-2H]- 251.01080 149.1
[M]+ 230.03558 146.0
[M]- 230.03668 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe