CID 698514

5,5-dimethyl-3-(4-methoxyanilino)-2-cyclohexen-1-one

Structural Information

Molecular Formula
C15H19NO2
SMILES
CC1(CC(=CC(=O)C1)NC2=CC=C(C=C2)OC)C
InChI
InChI=1S/C15H19NO2/c1-15(2)9-12(8-13(17)10-15)16-11-4-6-14(18-3)7-5-11/h4-8,16H,9-10H2,1-3H3
InChIKey
NRCVKUDLIIDNJU-UHFFFAOYSA-N
Compound name
3-(4-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

18
Patents

245.14159 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.14887 155.2
[M+Na]+ 268.13081 162.5
[M-H]- 244.13431 162.1
[M+NH4]+ 263.17541 174.5
[M+K]+ 284.10475 159.6
[M+H-H2O]+ 228.13885 148.4
[M+HCOO]- 290.13979 178.1
[M+CH3COO]- 304.15544 196.8
[M+Na-2H]- 266.11626 160.2
[M]+ 245.14104 154.8
[M]- 245.14214 154.8
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