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]+ 212.120056 149.2
[M+Na]+ 234.101998 156.7
[M-H]- 210.105504 152.0
[M+NH4]+ 229.146603 168.7
[M+K]+ 250.075938 151.9
[M+H-H2O]+ 194.110040 144.3
[M+HCOO]- 256.110981 167.0
[M+CH3COO]- 270.126631 189.9
[M+Na-2H]- 232.087446 154.3
[M]+ 211.11223142 150.3
[M]- 211.11332858 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.