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

4
Patents

245.11642 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.123696 154.4
[M+Na]+ 268.105638 164.4
[M-H]- 244.109144 156.6
[M+NH4]+ 263.150243 171.1
[M+K]+ 284.079578 163.4
[M+H-H2O]+ 228.113680 147.1
[M+HCOO]- 290.114621 170.8
[M+CH3COO]- 304.130271 166.0
[M+Na-2H]- 266.091086 158.5
[M]+ 245.11587142 153.6
[M]- 245.11696858 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

literature stripe

Patent stripe

patents stripe