CID 785088

145657-28-9

Structural Information

Molecular Formula
C15H16N2O
SMILES
CC1(CC(=CC(=O)C1)NC2=CC=CC=C2C#N)C
InChI
InChI=1S/C15H16N2O/c1-15(2)8-12(7-13(18)9-15)17-14-6-4-3-5-11(14)10-16/h3-7,17H,8-9H2,1-2H3
InChIKey
IXPVVOPDXTXQOP-UHFFFAOYSA-N
Compound name
2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

240.12627 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.133546 158.0
[M+Na]+ 263.115488 168.1
[M-H]- 239.118994 163.9
[M+NH4]+ 258.160093 175.5
[M+K]+ 279.089428 162.1
[M+H-H2O]+ 223.123530 145.2
[M+HCOO]- 285.124471 177.1
[M+CH3COO]- 299.140121 206.7
[M+Na-2H]- 261.100936 162.3
[M]+ 240.12572142 151.2
[M]- 240.12681858 151.2
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