CID 3059560

76777-02-1

Structural Information

Molecular Formula
C16H21N
SMILES
C1CC2CC(C3=CC=CC=C23)N(C1)CC4CC4
InChI
InChI=1S/C16H21N/c1-2-6-15-14(5-1)13-4-3-9-17(16(15)10-13)11-12-7-8-12/h1-2,5-6,12-13,16H,3-4,7-11H2
InChIKey
MWUBKKYEPJHFGH-UHFFFAOYSA-N
Compound name
9-(cyclopropylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

227.1674 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.17468 149.7
[M+Na]+ 250.15662 156.6
[M-H]- 226.16012 156.2
[M+NH4]+ 245.20122 164.9
[M+K]+ 266.13056 153.9
[M+H-H2O]+ 210.16466 143.7
[M+HCOO]- 272.16560 166.2
[M+CH3COO]- 286.18125 160.6
[M+Na-2H]- 248.14207 153.9
[M]+ 227.16685 147.1
[M]- 227.16795 147.1
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.