CID 12590943

4-(3-methylbutyl)aniline

Structural Information

Molecular Formula
C11H17N
SMILES
CC(C)CCC1=CC=C(C=C1)N
InChI
InChI=1S/C11H17N/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9H,3-4,12H2,1-2H3
InChIKey
JUXQDLFYTNOQRC-UHFFFAOYSA-N
Compound name
4-(3-methylbutyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

174
Patents

163.1361 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.14338 137.9
[M+Na]+ 186.12532 144.3
[M-H]- 162.12882 141.0
[M+NH4]+ 181.16992 158.3
[M+K]+ 202.09926 142.0
[M+H-H2O]+ 146.13336 132.0
[M+HCOO]- 208.13430 161.2
[M+CH3COO]- 222.14995 183.5
[M+Na-2H]- 184.11077 142.3
[M]+ 163.13555 136.5
[M]- 163.13665 136.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe