CID 66788

96-78-6

Structural Information

Molecular Formula

C₈H₁₀N₂O₄S

SMILES

CC(=O)NC1=CC(=C(C=C1)N)S(=O)(=O)O

InChI

InChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-7(9)8(4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)

InChIKey

PHRVJZNHPVJYOM-UHFFFAOYSA-N

Compound name

5-acetamido-2-aminobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 952
Patents: 230.03613 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe