CID 71296258

1370592-57-6

Structural Information

Molecular Formula

C₁₂H₁₄N₂O

SMILES

CC1(CCC2=C(C1)NC(=O)C(=C2)C#N)C

InChI

InChI=1S/C12H14N2O/c1-12(2)4-3-8-5-9(7-13)11(15)14-10(8)6-12/h5H,3-4,6H2,1-2H3,(H,14,15)

InChIKey

KZAUZCBKNMGRDA-UHFFFAOYSA-N

Compound name

7,7-dimethyl-2-oxo-1,5,6,8-tetrahydroquinoline-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 202.11061 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	203.117886	145.3
[M+Na]+	225.099828	157.0
[M-H]-	201.103334	147.2
[M+NH4]+	220.144433	164.0
[M+K]+	241.073768	150.5
[M+H-H2O]+	185.107870	133.3
[M+HCOO]-	247.108811	160.5
[M+CH3COO]-	261.124461	195.9
[M+Na-2H]-	223.085276	151.2
[M]+	202.11006142	138.3
[M]-	202.11115858	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.