CID 28995273

3-[(tert-butoxy)methyl]aniline

Structural Information

Molecular Formula

C₁₁H₁₇NO

SMILES

CC(C)(C)OCC1=CC(=CC=C1)N

InChI

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

InChIKey

GBMBKGPSYIFCSP-UHFFFAOYSA-N

Compound name

3-[(2-methylpropan-2-yl)oxymethyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 179.13101 Da
Monoisotopic Mass: 1.5
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]+	180.13829	140.9
[M+Na]+	202.12023	148.2
[M-H]-	178.12373	144.3
[M+NH4]+	197.16483	161.0
[M+K]+	218.09417	146.3
[M+H-H2O]+	162.12827	135.5
[M+HCOO]-	224.12921	164.0
[M+CH3COO]-	238.14486	184.4
[M+Na-2H]-	200.10568	147.3
[M]+	179.13046	141.1
[M]-	179.13156	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe