CID 500047

Nsc626938

Structural Information

Molecular Formula

C₁₈H₁₅NO₄S

SMILES

C1=CC=C(C=C1)C(C(=O)O)NS(=O)(=O)C2=CC3=CC=CC=C3C=C2

InChI

InChI=1S/C18H15NO4S/c20-18(21)17(14-7-2-1-3-8-14)19-24(22,23)16-11-10-13-6-4-5-9-15(13)12-16/h1-12,17,19H,(H,20,21)

InChIKey

UDTRIHNSADWKRA-UHFFFAOYSA-N

Compound name

2-(naphthalen-2-ylsulfonylamino)-2-phenylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 341.07217 Da
Monoisotopic Mass: 3.4
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]+	342.07945	174.9
[M+Na]+	364.06139	180.7
[M-H]-	340.06489	180.7
[M+NH4]+	359.10599	187.8
[M+K]+	380.03533	176.0
[M+H-H2O]+	324.06943	167.4
[M+HCOO]-	386.07037	189.8
[M+CH3COO]-	400.08602	207.3
[M+Na-2H]-	362.04684	180.3
[M]+	341.07162	176.2
[M]-	341.07272	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe