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

407
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

literature stripe

Patent stripe

patents stripe