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]+ 262.18016 164.0
[M+Na]+ 284.16210 171.0
[M-H]- 260.16560 171.7
[M+NH4]+ 279.20670 184.5
[M+K]+ 300.13604 170.6
[M+H-H2O]+ 244.17014 159.1
[M+HCOO]- 306.17108 184.4
[M+CH3COO]- 320.18673 204.2
[M+Na-2H]- 282.14755 166.4
[M]+ 261.17233 168.2
[M]- 261.17343 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.