CID 6485772

3-(4-chlorophenyl)propan-1-amine

Structural Information

Molecular Formula
C9H12ClN
SMILES
C1=CC(=CC=C1CCCN)Cl
InChI
InChI=1S/C9H12ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2,7,11H2
InChIKey
RVLNDSYSQLMPRC-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

381
Patents

169.06583 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.073106 134.8
[M+Na]+ 192.055048 143.1
[M-H]- 168.058554 137.8
[M+NH4]+ 187.099653 155.9
[M+K]+ 208.028988 138.7
[M+H-H2O]+ 152.063090 130.0
[M+HCOO]- 214.064031 155.2
[M+CH3COO]- 228.079681 180.5
[M+Na-2H]- 190.040496 141.0
[M]+ 169.06528142 135.3
[M]- 169.06637858 135.3
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