CID 72941793

287980-85-2

Structural Information

Molecular Formula
C15H16N4O
SMILES
CCCN1C2=C(C=CC=N2)C(=O)NC3=C(C=CN=C31)C
InChI
InChI=1S/C15H16N4O/c1-3-9-19-13-11(5-4-7-16-13)15(20)18-12-10(2)6-8-17-14(12)19/h4-8H,3,9H2,1-2H3,(H,18,20)
InChIKey
YYEJELOKUZITDZ-UHFFFAOYSA-N
Compound name
7-methyl-2-propyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.13242 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.139696 163.7
[M+Na]+ 291.121638 173.3
[M-H]- 267.125144 164.3
[M+NH4]+ 286.166243 176.1
[M+K]+ 307.095578 171.2
[M+H-H2O]+ 251.129680 154.0
[M+HCOO]- 313.130621 177.8
[M+CH3COO]- 327.146271 173.6
[M+Na-2H]- 289.107086 170.1
[M]+ 268.13187142 161.4
[M]- 268.13296858 161.4
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.