CID 342608

91517-75-8

Structural Information

Molecular Formula

C₁₄H₁₀N₂O₅S

SMILES

C1=CC=C(C=C1)S(=O)(=O)ON2C(=O)C3=C(C2=O)C=C(C=C3)N

InChI

InChI=1S/C14H10N2O5S/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)21-22(19,20)10-4-2-1-3-5-10/h1-8H,15H2

InChIKey

KCINQILOFODTIY-UHFFFAOYSA-N

Compound name

(5-amino-1,3-dioxoisoindol-2-yl) benzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 318.03104 Da
Monoisotopic Mass: 2.4
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]+	319.03832	168.7
[M+Na]+	341.02026	179.1
[M-H]-	317.02376	175.7
[M+NH4]+	336.06486	184.6
[M+K]+	356.99420	174.9
[M+H-H2O]+	301.02830	162.2
[M+HCOO]-	363.02924	186.4
[M+CH3COO]-	377.04489	203.4
[M+Na-2H]-	339.00571	172.1
[M]+	318.03049	172.7
[M]-	318.03159	172.7

Literature stripe

literature stripe

Patent stripe

patents stripe