CID 452813

126234-00-2

Structural Information

Molecular Formula
C14H15N3O
SMILES
CC1CN2C3=C(CN1CC#C)C=CC=C3NC2=O
InChI
InChI=1S/C14H15N3O/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h1,4-6,10H,7-9H2,2H3,(H,15,18)
InChIKey
RFXLPDHABJNDBL-UHFFFAOYSA-N
Compound name
11-methyl-10-prop-2-ynyl-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

1
References

0
Patents

241.1215 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.12878 154.6
[M+Na]+ 264.11072 166.3
[M-H]- 240.11422 154.0
[M+NH4]+ 259.15532 169.1
[M+K]+ 280.08466 161.0
[M+H-H2O]+ 224.11876 141.0
[M+HCOO]- 286.11970 165.9
[M+CH3COO]- 300.13535 164.0
[M+Na-2H]- 262.09617 157.7
[M]+ 241.12095 148.0
[M]- 241.12205 148.0
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

No patent data available for this compound.