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]+ 246.081076 155.6
[M+Na]+ 268.063018 164.3
[M-H]- 244.066524 158.0
[M+NH4]+ 263.107623 174.4
[M+K]+ 284.036958 158.1
[M+H-H2O]+ 228.071060 151.5
[M+HCOO]- 290.072001 168.2
[M+CH3COO]- 304.087651 195.6
[M+Na-2H]- 266.048466 159.1
[M]+ 245.07325142 158.1
[M]- 245.07434858 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.