CID 47003186

1-[3-(aminomethyl)pentan-3-yl]-4-chlorobenzene

Structural Information

Molecular Formula
C12H18ClN
SMILES
CCC(CC)(CN)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H18ClN/c1-3-12(4-2,9-14)10-5-7-11(13)8-6-10/h5-8H,3-4,9,14H2,1-2H3
InChIKey
SRNUVECLPRIODK-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2-ethylbutan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.11278 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.12006 149.2
[M+Na]+ 234.10200 156.7
[M-H]- 210.10550 152.0
[M+NH4]+ 229.14660 168.7
[M+K]+ 250.07594 151.9
[M+H-H2O]+ 194.11004 144.3
[M+HCOO]- 256.11098 167.0
[M+CH3COO]- 270.12663 189.9
[M+Na-2H]- 232.08745 154.3
[M]+ 211.11223 150.3
[M]- 211.11333 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.