CID 3015219

61702-93-0

Structural Information

Molecular Formula

C₁₇H₁₄O₃S

SMILES

C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3C=C2)S(=O)(=O)O

InChI

InChI=1S/C17H14O3S/c18-21(19,20)17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-11H,12H2,(H,18,19,20)

InChIKey

CBCZQJLYYRPMRI-UHFFFAOYSA-N

Compound name

2-benzylnaphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 352
Patents: 298.06638 Da
Monoisotopic Mass: 3.8
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]+	299.073656	165.7
[M+Na]+	321.055598	174.7
[M-H]-	297.059104	172.3
[M+NH4]+	316.100203	181.6
[M+K]+	337.029538	168.9
[M+H-H2O]+	281.063640	158.7
[M+HCOO]-	343.064581	181.8
[M+CH3COO]-	357.080231	197.4
[M+Na-2H]-	319.041046	171.8
[M]+	298.06583142	168.2
[M]-	298.06692858	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe