CID 453317

133627-04-0

Structural Information

Molecular Formula
C15H12N4O
SMILES
CN1C2=C(N=CC=C2)N(C3=C(C1=O)C=CC=N3)CC#C
InChI
InChI=1S/C15H12N4O/c1-3-10-19-13-11(6-4-8-16-13)15(20)18(2)12-7-5-9-17-14(12)19/h1,4-9H,10H2,2H3
InChIKey
AIKOKMWUXHZPSY-UHFFFAOYSA-N
Compound name
9-methyl-2-prop-2-ynyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.1011 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10838 157.3
[M+Na]+ 287.09032 168.8
[M-H]- 263.09382 156.3
[M+NH4]+ 282.13492 168.1
[M+K]+ 303.06426 164.5
[M+H-H2O]+ 247.09836 141.6
[M+HCOO]- 309.09930 167.4
[M+CH3COO]- 323.11495 166.0
[M+Na-2H]- 285.07577 162.6
[M]+ 264.10055 150.5
[M]- 264.10165 150.5
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.