CID 2818325

452923-06-7

Structural Information

Molecular Formula

C₁₉H₁₉FN₂O

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(C=C3)F)C#N

InChI

InChI=1S/C19H19FN2O/c1-11-14(10-21)17(12-4-6-13(20)7-5-12)18-15(22-11)8-19(2,3)9-16(18)23/h4-7,17,22H,8-9H2,1-3H3

InChIKey

PSXWJDFMOXENGN-UHFFFAOYSA-N

Compound name

4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.14813 Da
Monoisotopic Mass: 3.2
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]+	311.155406	173.9
[M+Na]+	333.137348	185.8
[M-H]-	309.140854	176.7
[M+NH4]+	328.181953	188.6
[M+K]+	349.111288	176.4
[M+H-H2O]+	293.145390	159.4
[M+HCOO]-	355.146331	185.7
[M+CH3COO]-	369.161981	182.9
[M+Na-2H]-	331.122796	174.9
[M]+	310.14758142	165.3
[M]-	310.14867858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.