CID 559375

3,4-methylenedioxy-n-propylamphetamine

Structural Information

Molecular Formula
C13H19NO2
SMILES
CCCNC(C)CC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H19NO2/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12/h4-5,8,10,14H,3,6-7,9H2,1-2H3
InChIKey
LBXMQBTXOLBCCA-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

413
Patents

221.14159 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 152.5
[M+Na]+ 244.13081 158.4
[M-H]- 220.13431 157.7
[M+NH4]+ 239.17541 170.8
[M+K]+ 260.10475 158.2
[M+H-H2O]+ 204.13885 146.5
[M+HCOO]- 266.13979 173.4
[M+CH3COO]- 280.15544 192.1
[M+Na-2H]- 242.11626 158.2
[M]+ 221.14104 154.9
[M]- 221.14214 154.9
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