CID 452814

126234-03-5

Structural Information

Molecular Formula
C13H15N3O2
SMILES
CC1CN2C3=C(CN1C(=O)C)C=CC=C3NC2=O
InChI
InChI=1S/C13H15N3O2/c1-8-6-16-12-10(7-15(8)9(2)17)4-3-5-11(12)14-13(16)18/h3-5,8H,6-7H2,1-2H3,(H,14,18)
InChIKey
IVWLQKHLPSTERO-UHFFFAOYSA-N
Compound name
10-acetyl-11-methyl-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

3
Patents

245.11642 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.12370 154.4
[M+Na]+ 268.10564 164.4
[M-H]- 244.10914 156.6
[M+NH4]+ 263.15024 171.1
[M+K]+ 284.07958 163.4
[M+H-H2O]+ 228.11368 147.1
[M+HCOO]- 290.11462 170.8
[M+CH3COO]- 304.13027 166.0
[M+Na-2H]- 266.09109 158.5
[M]+ 245.11587 153.6
[M]- 245.11697 153.6
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.