CID 453606

136723-05-2

Structural Information

Molecular Formula
C16H20N4O
SMILES
CCCN1CC2=C3C(=CC=C2)N(C(=O)N3CC1C)CC#N
InChI
InChI=1S/C16H20N4O/c1-3-8-18-11-13-5-4-6-14-15(13)20(10-12(18)2)16(21)19(14)9-7-17/h4-6,12H,3,8-11H2,1-2H3
InChIKey
FAOJYYOIQSZWMA-UHFFFAOYSA-N
Compound name
2-(11-methyl-2-oxo-10-propyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.1637 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.17098 164.7
[M+Na]+ 307.15292 176.0
[M-H]- 283.15642 166.2
[M+NH4]+ 302.19752 178.7
[M+K]+ 323.12686 172.2
[M+H-H2O]+ 267.16096 149.8
[M+HCOO]- 329.16190 178.6
[M+CH3COO]- 343.17755 174.2
[M+Na-2H]- 305.13837 167.4
[M]+ 284.16315 161.3
[M]- 284.16425 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.