CID 563248

81167-39-7

Structural Information

Molecular Formula

C₁₆H₁₅NO₂

SMILES

COC(=O)CN=C(C1=CC=CC=C1)C2=CC=CC=C2

InChI

InChI=1S/C16H15NO2/c1-19-15(18)12-17-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3

InChIKey

PQTOLHHWLUCKSB-UHFFFAOYSA-N

Compound name

methyl 2-(benzhydrylideneamino)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 464
Patents: 253.11028 Da
Monoisotopic Mass: 3.5
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]+	254.11756	158.4
[M+Na]+	276.09950	163.7
[M-H]-	252.10300	165.9
[M+NH4]+	271.14410	175.0
[M+K]+	292.07344	161.0
[M+H-H2O]+	236.10754	150.0
[M+HCOO]-	298.10848	183.4
[M+CH3COO]-	312.12413	198.2
[M+Na-2H]-	274.08495	163.7
[M]+	253.10973	159.3
[M]-	253.11083	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe