CID 371681

Nsc646118

Structural Information

Molecular Formula
C19H18N2O
SMILES
C1C2C3C4C1C5C2C6(C3C4C5(N6CC7=CC=CC=C7)O)C#N
InChI
InChI=1S/C19H18N2O/c20-8-18-14-10-6-11-13-12(10)16(18)17(13)19(22,15(11)14)21(18)7-9-4-2-1-3-5-9/h1-5,10-17,22H,6-7H2
InChIKey
LTSIVNHXUOTKTL-UHFFFAOYSA-N
Compound name
5-benzyl-6-hydroxy-5-azahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

290.1419 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.14918 161.7
[M+Na]+ 313.13112 171.2
[M-H]- 289.13462 166.4
[M+NH4]+ 308.17572 186.0
[M+K]+ 329.10506 160.0
[M+H-H2O]+ 273.13916 151.8
[M+HCOO]- 335.14010 171.2
[M+CH3COO]- 349.15575 171.1
[M+Na-2H]- 311.11657 159.9
[M]+ 290.14135 172.8
[M]- 290.14245 172.8
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