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

literature stripe

Patent stripe

patents stripe