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

13
Patents

191.13101 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.13829 144.9
[M+Na]+ 214.12023 149.9
[M-H]- 190.12373 148.0
[M+NH4]+ 209.16483 163.9
[M+K]+ 230.09417 148.0
[M+H-H2O]+ 174.12827 138.4
[M+HCOO]- 236.12921 167.9
[M+CH3COO]- 250.14486 188.1
[M+Na-2H]- 212.10568 149.2
[M]+ 191.13046 144.6
[M]- 191.13156 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.