CID 19815004

Benzoic acid, 2-((3-phenylbutylidene)amino)-, methyl ester

Structural Information

Molecular Formula

C₁₈H₁₉NO₂

SMILES

CC(CC=NC1=CC=CC=C1C(=O)OC)C2=CC=CC=C2

InChI

InChI=1S/C18H19NO2/c1-14(15-8-4-3-5-9-15)12-13-19-17-11-7-6-10-16(17)18(20)21-2/h3-11,13-14H,12H2,1-2H3

InChIKey

OFNNBPIYPPTUGK-UHFFFAOYSA-N

Compound name

methyl 2-(3-phenylbutylideneamino)benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 281.14157 Da
Monoisotopic Mass: 3.6
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]+	282.148846	167.3
[M+Na]+	304.130788	172.7
[M-H]-	280.134294	174.8
[M+NH4]+	299.175393	183.1
[M+K]+	320.104728	169.6
[M+H-H2O]+	264.138830	158.7
[M+HCOO]-	326.139771	191.7
[M+CH3COO]-	340.155421	205.4
[M+Na-2H]-	302.116236	170.8
[M]+	281.14102142	169.3
[M]-	281.14211858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe