CID 107436

3639-69-8

Structural Information

Molecular Formula
C16H20N2O
SMILES
CC1C2CC3=C(C1(CCN2CC#N)C)C=C(C=C3)O
InChI
InChI=1S/C16H20N2O/c1-11-15-9-12-3-4-13(19)10-14(12)16(11,2)5-7-18(15)8-6-17/h3-4,10-11,15,19H,5,7-9H2,1-2H3
InChIKey
SJIZBTMQJSTRNH-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.15756 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.16484 160.7
[M+Na]+ 279.14678 171.5
[M-H]- 255.15028 161.4
[M+NH4]+ 274.19138 178.9
[M+K]+ 295.12072 162.7
[M+H-H2O]+ 239.15482 148.3
[M+HCOO]- 301.15576 171.4
[M+CH3COO]- 315.17141 170.2
[M+Na-2H]- 277.13223 165.8
[M]+ 256.15701 153.9
[M]- 256.15811 153.9
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.