CID 81450

2-acetamido-5-aminobenzenesulfonic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

230.03613 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.043406 145.8
[M+Na]+ 253.025348 153.6
[M-H]- 229.028854 148.2
[M+NH4]+ 248.069953 162.7
[M+K]+ 268.999288 150.5
[M+H-H2O]+ 213.033390 139.8
[M+HCOO]- 275.034331 163.8
[M+CH3COO]- 289.049981 187.8
[M+Na-2H]- 251.010796 149.1
[M]+ 230.03558142 146.0
[M]- 230.03667858 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

No literature data available for this compound.

Patent stripe

patents stripe