CID 453312

132312-81-3

Structural Information

Molecular Formula
C15H16N4O
SMILES
CCCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=CC=C3)C
InChI
InChI=1S/C15H16N4O/c1-3-10-19-13-11(6-4-8-16-13)15(20)18(2)12-7-5-9-17-14(12)19/h4-9H,3,10H2,1-2H3
InChIKey
BIMVPHVSJNJGOR-UHFFFAOYSA-N
Compound name
9-methyl-2-propyl-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

3
References

11
Patents

268.13242 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13970 162.9
[M+Na]+ 291.12164 172.9
[M-H]- 267.12514 164.7
[M+NH4]+ 286.16624 175.9
[M+K]+ 307.09558 171.4
[M+H-H2O]+ 251.12968 152.8
[M+HCOO]- 313.13062 178.4
[M+CH3COO]- 327.14627 173.4
[M+Na-2H]- 289.10709 169.7
[M]+ 268.13187 162.3
[M]- 268.13297 162.3
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