CID 176007

Cis-2-n-butyl-3-dimethylamino-5,6-methylenedioxyindan

Structural Information

Molecular Formula
C16H23NO2
SMILES
CCCC[C@H]1CC2=CC3=C(C=C2[C@H]1N(C)C)OCO3
InChI
InChI=1S/C16H23NO2/c1-4-5-6-11-7-12-8-14-15(19-10-18-14)9-13(12)16(11)17(2)3/h8-9,11,16H,4-7,10H2,1-3H3/t11-,16-/m0/s1
InChIKey
FMKSZNRPQIUWSG-ZBEGNZNMSA-N
Compound name
(6S,7S)-6-butyl-N,N-dimethyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.17288 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.180156 164.0
[M+Na]+ 284.162098 171.0
[M-H]- 260.165604 171.7
[M+NH4]+ 279.206703 184.5
[M+K]+ 300.136038 170.6
[M+H-H2O]+ 244.170140 159.1
[M+HCOO]- 306.171081 184.4
[M+CH3COO]- 320.186731 204.2
[M+Na-2H]- 282.147546 166.4
[M]+ 261.17233142 168.2
[M]- 261.17342858 168.2
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.