CID 25076559

94021-67-7

Structural Information

Molecular Formula

C₂₁H₂₇NO₂

SMILES

CC1(CCC=C2C1CCCC2C=NC3=CC=CC=C3C(=O)OC)C

InChI

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

InChIKey

MZXNHAWDQVIETF-UHFFFAOYSA-N

Compound name

methyl 2-[(5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalen-1-yl)methylideneamino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.2042 Da
Monoisotopic Mass: 4.8
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	179.6
[M+Na]+	348.193418	184.0
[M-H]-	324.196924	187.1
[M+NH4]+	343.238023	196.8
[M+K]+	364.167358	180.2
[M+H-H2O]+	308.201460	171.0
[M+HCOO]-	370.202401	197.8
[M+CH3COO]-	384.218051	214.5
[M+Na-2H]-	346.178866	181.6
[M]+	325.20365142	177.2
[M]-	325.20474858	177.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.