CID 21786235

Schleiferon a

Structural Information

Molecular Formula
C12H17NO
SMILES
CC(C(=O)C)NCCC1=CC=CC=C1
InChI
InChI=1S/C12H17NO/c1-10(11(2)14)13-9-8-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3
InChIKey
WGOUDWYOCIOVMG-UHFFFAOYSA-N
Compound name
3-(2-phenylethylamino)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

191.13101 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.138286 144.9
[M+Na]+ 214.120228 149.9
[M-H]- 190.123734 148.0
[M+NH4]+ 209.164833 163.9
[M+K]+ 230.094168 148.0
[M+H-H2O]+ 174.128270 138.4
[M+HCOO]- 236.129211 167.9
[M+CH3COO]- 250.144861 188.1
[M+Na-2H]- 212.105676 149.2
[M]+ 191.13046142 144.6
[M]- 191.13155858 144.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.