CID 50987823

4-[3-(aminomethyl)pentan-3-yl]-1,2-dichlorobenzene

Structural Information

Molecular Formula
C12H17Cl2N
SMILES
CCC(CC)(CN)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C12H17Cl2N/c1-3-12(4-2,8-15)9-5-6-10(13)11(14)7-9/h5-7H,3-4,8,15H2,1-2H3
InChIKey
JZTBHJVBWOYXCN-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenyl)-2-ethylbutan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.0738 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.08108 155.6
[M+Na]+ 268.06302 164.3
[M-H]- 244.06652 158.0
[M+NH4]+ 263.10762 174.4
[M+K]+ 284.03696 158.1
[M+H-H2O]+ 228.07106 151.5
[M+HCOO]- 290.07200 168.2
[M+CH3COO]- 304.08765 195.6
[M+Na-2H]- 266.04847 159.1
[M]+ 245.07325 158.1
[M]- 245.07435 158.1
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.