CID 3019723

Dtxsid201121738

Structural Information

Molecular Formula

C₂₂H₂₉NO₂

SMILES

CC1=CCCC(C1C=CC(C)C=NC2=CC=CC=C2C(=O)OC)(C)C

InChI

InChI=1S/C22H29NO2/c1-16(12-13-19-17(2)9-8-14-22(19,3)4)15-23-20-11-7-6-10-18(20)21(24)25-5/h6-7,9-13,15-16,19H,8,14H2,1-5H3

InChIKey

VDNUEGIWGWSOCU-UHFFFAOYSA-N

Compound name

methyl 2-[[2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enylidene]amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.21982 Da
Monoisotopic Mass: 5.2
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]+	340.227096	184.0
[M+Na]+	362.209038	188.9
[M-H]-	338.212544	191.2
[M+NH4]+	357.253643	200.1
[M+K]+	378.182978	185.2
[M+H-H2O]+	322.217080	176.2
[M+HCOO]-	384.218021	204.4
[M+CH3COO]-	398.233671	218.5
[M+Na-2H]-	360.194486	183.5
[M]+	339.21927142	185.0
[M]-	339.22036858	185.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.