CID 21262

5198-05-0

Structural Information

Molecular Formula

C₁₁H₁₇NO

SMILES

CC(C)CCOC1=CC=C(C=C1)N

InChI

InChI=1S/C11H17NO/c1-9(2)7-8-13-11-5-3-10(12)4-6-11/h3-6,9H,7-8,12H2,1-2H3

InChIKey

LXWFHMREWLOKLM-UHFFFAOYSA-N

Compound name

4-(3-methylbutoxy)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 86
Patents: 179.13101 Da
Monoisotopic Mass: 2.6
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	141.2
[M+Na]+	202.120228	147.6
[M-H]-	178.123734	144.3
[M+NH4]+	197.164833	161.0
[M+K]+	218.094168	145.8
[M+H-H2O]+	162.128270	135.1
[M+HCOO]-	224.129211	164.8
[M+CH3COO]-	238.144861	185.5
[M+Na-2H]-	200.105676	145.6
[M]+	179.13046142	141.3
[M]-	179.13155858	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe