CID 4962078

953807-11-9

Structural Information

Molecular Formula
C16H23NO2
SMILES
CC1CCCC(C1C)NCC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C16H23NO2/c1-11-4-3-5-14(12(11)2)17-9-13-6-7-15-16(8-13)19-10-18-15/h6-8,11-12,14,17H,3-5,9-10H2,1-2H3
InChIKey
HLJWXVNLMPURGL-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

261.17288 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.18016 162.2
[M+Na]+ 284.16210 167.3
[M-H]- 260.16560 170.2
[M+NH4]+ 279.20670 178.8
[M+K]+ 300.13604 165.9
[M+H-H2O]+ 244.17014 155.5
[M+HCOO]- 306.17108 180.2
[M+CH3COO]- 320.18673 173.6
[M+Na-2H]- 282.14755 165.4
[M]+ 261.17233 160.3
[M]- 261.17343 160.3
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

patents stripe