CID 129870

1-(3,4-methylenedioxyphenyl)-2-butanamine

Structural Information

Molecular Formula
C11H15NO2
SMILES
CCC(CC1=CC2=C(C=C1)OCO2)N
InChI
InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3
InChIKey
VHMRXGAIDDCGDU-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)butan-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

483
Patents

193.11028 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.11756 143.3
[M+Na]+ 216.09950 150.1
[M-H]- 192.10300 148.4
[M+NH4]+ 211.14410 162.5
[M+K]+ 232.07344 150.1
[M+H-H2O]+ 176.10754 137.8
[M+HCOO]- 238.10848 164.3
[M+CH3COO]- 252.12413 185.4
[M+Na-2H]- 214.08495 149.2
[M]+ 193.10973 144.1
[M]- 193.11083 144.1
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.