CID 451620

R14458

Structural Information

Molecular Formula
C14H17N3O
SMILES
CC1CN2C3=C(CN1CC=C)C=CC=C3NC2=O
InChI
InChI=1S/C14H17N3O/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h3-6,10H,1,7-9H2,2H3,(H,15,18)
InChIKey
OYQVBYVHKBMZGU-UHFFFAOYSA-N
Compound name
11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

8
Patents

243.13716 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.14444 156.2
[M+Na]+ 266.12638 166.1
[M-H]- 242.12988 158.0
[M+NH4]+ 261.17098 173.0
[M+K]+ 282.10032 163.5
[M+H-H2O]+ 226.13442 148.5
[M+HCOO]- 288.13536 173.0
[M+CH3COO]- 302.15101 167.5
[M+Na-2H]- 264.11183 160.6
[M]+ 243.13661 155.0
[M]- 243.13771 155.0
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.