CID 2386003

750613-84-4

Structural Information

Molecular Formula

C₁₆H₁₅NO₄S

SMILES

C=CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C16H15NO4S/c1-2-11-17(14-8-4-3-5-9-14)22(20,21)15-10-6-7-13(12-15)16(18)19/h2-10,12H,1,11H2,(H,18,19)

InChIKey

FOCXDNHATGXDNM-UHFFFAOYSA-N

Compound name

3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 317.07217 Da
Monoisotopic Mass: 2.8
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]+	318.07945	170.8
[M+Na]+	340.06139	176.9
[M-H]-	316.06489	177.3
[M+NH4]+	335.10599	184.5
[M+K]+	356.03533	172.9
[M+H-H2O]+	300.06943	163.0
[M+HCOO]-	362.07037	188.2
[M+CH3COO]-	376.08602	204.9
[M+Na-2H]-	338.04684	173.6
[M]+	317.07162	173.5
[M]-	317.07272	173.5

Literature stripe

literature stripe

Patent stripe

patents stripe