CID 427435

3-(phenoxymethyl)aniline

Structural Information

Molecular Formula

C₁₃H₁₃NO

SMILES

C1=CC=C(C=C1)OCC2=CC(=CC=C2)N

InChI

InChI=1S/C13H13NO/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-9H,10,14H2

InChIKey

FSQPEMRQTZGIRF-UHFFFAOYSA-N

Compound name

3-(phenoxymethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 199.09972 Da
Monoisotopic Mass: 3.1
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]+	200.10700	142.6
[M+Na]+	222.08894	149.8
[M-H]-	198.09244	148.9
[M+NH4]+	217.13354	161.1
[M+K]+	238.06288	146.2
[M+H-H2O]+	182.09698	135.3
[M+HCOO]-	244.09792	168.0
[M+CH3COO]-	258.11357	186.4
[M+Na-2H]-	220.07439	149.9
[M]+	199.09917	141.5
[M]-	199.10027	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe