CID 80717

6364-15-4

Structural Information

Molecular Formula

C₈H₈N₂O₆S

SMILES

C1=CC(=C(C=C1N)S(=O)(=O)O)NC(=O)C(=O)O

InChI

InChI=1S/C8H8N2O6S/c9-4-1-2-5(10-7(11)8(12)13)6(3-4)17(14,15)16/h1-3H,9H2,(H,10,11)(H,12,13)(H,14,15,16)

InChIKey

SBPQKRDZOWFQJU-UHFFFAOYSA-N

Compound name

2-(4-amino-2-sulfoanilino)-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 260.0103 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]+	261.017576	150.6
[M+Na]+	282.999518	157.3
[M-H]-	259.003024	151.4
[M+NH4]+	278.044123	165.0
[M+K]+	298.973458	154.7
[M+H-H2O]+	243.007560	144.5
[M+HCOO]-	305.008501	166.6
[M+CH3COO]-	319.024151	189.9
[M+Na-2H]-	280.984966	152.9
[M]+	260.00975142	150.4
[M]-	260.01084858	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe