CID 3023658

94134-04-0

Structural Information

Molecular Formula

C₁₈H₂₇NO₂

SMILES

CC(C)CCCC(C)CC=NC1=CC=CC=C1C(=O)OC

InChI

InChI=1S/C18H27NO2/c1-14(2)8-7-9-15(3)12-13-19-17-11-6-5-10-16(17)18(20)21-4/h5-6,10-11,13-15H,7-9,12H2,1-4H3

InChIKey

BHHAGTCBFIQRCK-UHFFFAOYSA-N

Compound name

methyl 2-(3,7-dimethyloctylideneamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 289.2042 Da
Monoisotopic Mass: 5.1
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]+	290.211476	174.1
[M+Na]+	312.193418	178.0
[M-H]-	288.196924	178.0
[M+NH4]+	307.238023	190.1
[M+K]+	328.167358	176.1
[M+H-H2O]+	272.201460	166.4
[M+HCOO]-	334.202401	196.0
[M+CH3COO]-	348.218051	210.6
[M+Na-2H]-	310.178866	173.8
[M]+	289.20365142	178.2
[M]-	289.20474858	178.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe