CID 22729039

3-(3,4-dichlorophenyl)propan-1-amine hydrochloride

Structural Information

Molecular Formula
C9H11Cl2N
SMILES
C1=CC(=C(C=C1CCCN)Cl)Cl
InChI
InChI=1S/C9H11Cl2N/c10-8-4-3-7(2-1-5-12)6-9(8)11/h3-4,6H,1-2,5,12H2
InChIKey
QDWHHNQJNXGPRJ-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

104
Patents

203.02686 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.03414 141.1
[M+Na]+ 226.01608 150.7
[M-H]- 202.01958 143.7
[M+NH4]+ 221.06068 161.4
[M+K]+ 241.99002 144.8
[M+H-H2O]+ 186.02412 137.3
[M+HCOO]- 248.02506 156.3
[M+CH3COO]- 262.04071 186.3
[M+Na-2H]- 224.00153 145.7
[M]+ 203.02631 142.9
[M]- 203.02741 142.9
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