CID 170719

Einecs 256-044-8

Structural Information

Molecular Formula

C₁₂H₁₃NO₃S

SMILES

C1=CC2=C(C=C(C=C2)N)C(=C1)S(=O)(=O)CCO

InChI

InChI=1S/C12H13NO3S/c13-10-5-4-9-2-1-3-12(11(9)8-10)17(15,16)7-6-14/h1-5,8,14H,6-7,13H2

InChIKey

BPCNOAXJFXTTQY-UHFFFAOYSA-N

Compound name

2-(7-aminonaphthalen-1-yl)sulfonylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 251.06161 Da
Monoisotopic Mass: 1.0
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]+	252.06889	152.1
[M+Na]+	274.05083	160.9
[M-H]-	250.05433	155.2
[M+NH4]+	269.09543	169.8
[M+K]+	290.02477	156.1
[M+H-H2O]+	234.05887	146.5
[M+HCOO]-	296.05981	168.6
[M+CH3COO]-	310.07546	190.7
[M+Na-2H]-	272.03628	157.8
[M]+	251.06106	153.8
[M]-	251.06216	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe