CID 86131664

Schleiferon b

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CC(=NCCC1=CC=CC=C1)C(=O)C

InChI

InChI=1S/C12H15NO/c1-10(11(2)14)13-9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3

InChIKey

OTNXNIDGZUCWDX-UHFFFAOYSA-N

Compound name

3-(2-phenylethylimino)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 189.11537 Da
Monoisotopic Mass: 1.7
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]+	190.122646	143.1
[M+Na]+	212.104588	148.9
[M-H]-	188.108094	147.7
[M+NH4]+	207.149193	163.0
[M+K]+	228.078528	147.4
[M+H-H2O]+	172.112630	136.5
[M+HCOO]-	234.113571	167.9
[M+CH3COO]-	248.129221	189.2
[M+Na-2H]-	210.090036	148.0
[M]+	189.11482142	143.9
[M]-	189.11591858	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe