CID 12652120

81441-06-7

Structural Information

Molecular Formula

C₁₁H₁₇NO

SMILES

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

InChI

InChI=1S/C11H17NO/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h4-6,13H,7,12H2,1-3H3

InChIKey

PJASVRRDDNCQFM-UHFFFAOYSA-N

Compound name

2-(aminomethyl)-4-tert-butylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 179.13101 Da
Monoisotopic Mass: 2.0
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]+	180.138286	141.1
[M+Na]+	202.120228	148.8
[M-H]-	178.123734	143.5
[M+NH4]+	197.164833	160.8
[M+K]+	218.094168	146.1
[M+H-H2O]+	162.128270	136.2
[M+HCOO]-	224.129211	162.6
[M+CH3COO]-	238.144861	182.9
[M+Na-2H]-	200.105676	146.2
[M]+	179.13046142	139.8
[M]-	179.13155858	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe