CID 453308

133626-96-7

Structural Information

Molecular Formula
C13H12N4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=CC=C3
InChI
InChI=1S/C13H12N4O/c1-2-17-11-9(5-3-7-14-11)13(18)16-10-6-4-8-15-12(10)17/h3-8H,2H2,1H3,(H,16,18)
InChIKey
XWNWRXNJXBUCDH-UHFFFAOYSA-N
Compound name
2-ethyl-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

2
Patents

240.1011 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.108376 154.4
[M+Na]+ 263.090318 164.0
[M-H]- 239.093824 155.0
[M+NH4]+ 258.134923 167.5
[M+K]+ 279.064258 162.1
[M+H-H2O]+ 223.098360 144.8
[M+HCOO]- 285.099301 169.2
[M+CH3COO]- 299.114951 164.8
[M+Na-2H]- 261.075766 162.6
[M]+ 240.10055142 151.1
[M]- 240.10164858 151.1
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