CID 43961

Bipenamol

Structural Information

Molecular Formula

C₁₄H₁₅NOS

SMILES

C1=CC=C(C(=C1)CN)SC2=CC=CC=C2CO

InChI

InChI=1S/C14H15NOS/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16/h1-8,16H,9-10,15H2

InChIKey

HLAFSNJRKZLMPT-UHFFFAOYSA-N

Compound name

[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 1110
Patents: 245.08743 Da
Monoisotopic Mass: 2.0
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]+	246.094706	153.2
[M+Na]+	268.076648	160.7
[M-H]-	244.080154	158.3
[M+NH4]+	263.121253	170.1
[M+K]+	284.050588	154.9
[M+H-H2O]+	228.084690	146.3
[M+HCOO]-	290.085631	171.6
[M+CH3COO]-	304.101281	191.7
[M+Na-2H]-	266.062096	156.0
[M]+	245.08688142	153.2
[M]-	245.08797858	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe