CID 16259

3-phenylpropylamine

Structural Information

Molecular Formula
C9H13N
SMILES
C1=CC=C(C=C1)CCCN
InChI
InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
InChIKey
LYUQWQRTDLVQGA-UHFFFAOYSA-N
Compound name
3-phenylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

28
References

11347
Patents

135.1048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.11208 128.2
[M+Na]+ 158.09402 134.8
[M-H]- 134.09752 131.2
[M+NH4]+ 153.13862 149.5
[M+K]+ 174.06796 132.5
[M+H-H2O]+ 118.10206 122.5
[M+HCOO]- 180.10300 153.2
[M+CH3COO]- 194.11865 175.5
[M+Na-2H]- 156.07947 135.8
[M]+ 135.10425 126.4
[M]- 135.10535 126.4
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