CID 428359

Bu-mdi hcl

Structural Information

Molecular Formula
C16H21NO2
SMILES
CCCCC1=CC2=CC3=C(C=C2C1N(C)C)OCO3
InChI
InChI=1S/C16H21NO2/c1-4-5-6-11-7-12-8-14-15(19-10-18-14)9-13(12)16(11)17(2)3/h7-9,16H,4-6,10H2,1-3H3
InChIKey
GDMBWXQVZUIAPI-UHFFFAOYSA-N
Compound name
6-butyl-N,N-dimethyl-7H-cyclopenta[f][1,3]benzodioxol-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

259.15723 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.16451 159.8
[M+Na]+ 282.14645 171.2
[M+NH4]+ 277.19105 169.3
[M+K]+ 298.12039 168.6
[M-H]- 258.14995 165.7
[M+Na-2H]- 280.13190 162.4
[M]+ 259.15668 163.2
[M]- 259.15778 163.2
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.