CID 288323

3-benzylamino-5,5-dimethyl-cyclohex-2-enone

Structural Information

Molecular Formula
C15H19NO
SMILES
CC1(CC(=CC(=O)C1)NCC2=CC=CC=C2)C
InChI
InChI=1S/C15H19NO/c1-15(2)9-13(8-14(17)10-15)16-11-12-6-4-3-5-7-12/h3-8,16H,9-11H2,1-2H3
InChIKey
CCAHMSNAFCNUPX-UHFFFAOYSA-N
Compound name
3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

23
Patents

229.14667 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.153946 152.5
[M+Na]+ 252.135888 158.9
[M-H]- 228.139394 159.1
[M+NH4]+ 247.180493 172.2
[M+K]+ 268.109828 155.4
[M+H-H2O]+ 212.143930 145.6
[M+HCOO]- 274.144871 175.2
[M+CH3COO]- 288.160521 193.5
[M+Na-2H]- 250.121336 158.1
[M]+ 229.14612142 150.2
[M]- 229.14721858 150.2
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

patents stripe