CID 16787354

1803607-12-6

Structural Information

Molecular Formula

C₁₂H₁₉NO

SMILES

CC(C)CCOC1=CC=CC=C1CN

InChI

InChI=1S/C12H19NO/c1-10(2)7-8-14-12-6-4-3-5-11(12)9-13/h3-6,10H,7-9,13H2,1-2H3

InChIKey

VFGAFGJOOSZYOJ-UHFFFAOYSA-N

Compound name

[2-(3-methylbutoxy)phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 193.14667 Da
Monoisotopic Mass: 2.4
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]+	194.15395	145.9
[M+Na]+	216.13589	151.8
[M-H]-	192.13939	148.7
[M+NH4]+	211.18049	165.1
[M+K]+	232.10983	149.8
[M+H-H2O]+	176.14393	139.5
[M+HCOO]-	238.14487	169.1
[M+CH3COO]-	252.16052	188.6
[M+Na-2H]-	214.12134	149.7
[M]+	193.14612	146.3
[M]-	193.14722	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe