CID 3022846

93894-30-5

Structural Information

Molecular Formula

C₂₁H₂₇NO₂

SMILES

CC(=CCCC1=CCC(CC1)C=NC2=CC=CC=C2C(=O)OC)C

InChI

InChI=1S/C21H27NO2/c1-16(2)7-6-8-17-11-13-18(14-12-17)15-22-20-10-5-4-9-19(20)21(23)24-3/h4-5,7,9-11,15,18H,6,8,12-14H2,1-3H3

InChIKey

CORQKFQGCLVVJA-UHFFFAOYSA-N

Compound name

methyl 2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 325.2042 Da
Monoisotopic Mass: 4.7
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]+	326.211476	181.7
[M+Na]+	348.193418	185.1
[M-H]-	324.196924	188.3
[M+NH4]+	343.238023	195.9
[M+K]+	364.167358	181.1
[M+H-H2O]+	308.201460	172.9
[M+HCOO]-	370.202401	202.4
[M+CH3COO]-	384.218051	214.8
[M+Na-2H]-	346.178866	181.0
[M]+	325.20365142	181.6
[M]-	325.20474858	181.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe