CID 5279302

2-amino-1-(3,5-dimethylphenyl)-4-methyl-pentan-3-one

Structural Information

Molecular Formula
C14H21NO
SMILES
CC1=CC(=CC(=C1)CC(C(=O)C(C)C)N)C
InChI
InChI=1S/C14H21NO/c1-9(2)14(16)13(15)8-12-6-10(3)5-11(4)7-12/h5-7,9,13H,8,15H2,1-4H3
InChIKey
BAVGXXXWDVVUAK-UHFFFAOYSA-N
Compound name
2-amino-1-(3,5-dimethylphenyl)-4-methylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

219.16231 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.169586 153.5
[M+Na]+ 242.151528 159.3
[M-H]- 218.155034 156.6
[M+NH4]+ 237.196133 171.7
[M+K]+ 258.125468 157.2
[M+H-H2O]+ 202.159570 147.4
[M+HCOO]- 264.160511 174.2
[M+CH3COO]- 278.176161 196.7
[M+Na-2H]- 240.136976 153.1
[M]+ 219.16176142 153.0
[M]- 219.16285858 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.