CID 622977

38102-63-5

Structural Information

Molecular Formula

C₁₈H₂₂O₂

SMILES

CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)OC)C)C

InChI

InChI=1S/C18H22O2/c1-17(2)15-9-10-18(17,3)16(19)14(15)11-12-5-7-13(20-4)8-6-12/h5-8,11,15H,9-10H2,1-4H3

InChIKey

NUXVNHVEMUEEND-UHFFFAOYSA-N

Compound name

3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 209
Patents: 270.162 Da
Monoisotopic Mass: 4.1
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]+	271.169276	163.4
[M+Na]+	293.151218	173.2
[M-H]-	269.154724	170.3
[M+NH4]+	288.195823	189.6
[M+K]+	309.125158	168.2
[M+H-H2O]+	253.159260	159.3
[M+HCOO]-	315.160201	184.1
[M+CH3COO]-	329.175851	199.4
[M+Na-2H]-	291.136666	165.1
[M]+	270.16145142	165.5
[M]-	270.16254858	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe