CID 3034893

Einecs 272-124-5

Structural Information

Molecular Formula

C₁₇H₂₁NO₂

SMILES

CC\1C=C(CC/C1=C\NC2=CC=CC=C2C(=O)OC)C

InChI

InChI=1S/C17H21NO2/c1-12-8-9-14(13(2)10-12)11-18-16-7-5-4-6-15(16)17(19)20-3/h4-7,10-11,13,18H,8-9H2,1-3H3/b14-11+

InChIKey

KDSJAOIHFZMUNK-SDNWHVSQSA-N

Compound name

methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 136
Patents: 271.15723 Da
Monoisotopic Mass: 3.9
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]+	272.164506	164.4
[M+Na]+	294.146448	170.0
[M-H]-	270.149954	170.7
[M+NH4]+	289.191053	180.6
[M+K]+	310.120388	166.3
[M+H-H2O]+	254.154490	156.8
[M+HCOO]-	316.155431	185.8
[M+CH3COO]-	330.171081	202.1
[M+Na-2H]-	292.131896	165.9
[M]+	271.15668142	162.8
[M]-	271.15777858	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe