CID 452811

131613-16-6

Structural Information

Molecular Formula
C15H19N3O
SMILES
CC1CN2C3=C(CN1CC(=C)C)C=CC=C3NC2=O
InChI
InChI=1S/C15H19N3O/c1-10(2)7-17-9-12-5-4-6-13-14(12)18(8-11(17)3)15(19)16-13/h4-6,11H,1,7-9H2,2-3H3,(H,16,19)
InChIKey
IIUBASIWSTXESN-UHFFFAOYSA-N
Compound name
11-methyl-10-(2-methylprop-2-enyl)-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

8
References

4
Patents

257.1528 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.16008 160.1
[M+Na]+ 280.14202 169.4
[M-H]- 256.14552 161.9
[M+NH4]+ 275.18662 176.3
[M+K]+ 296.11596 167.1
[M+H-H2O]+ 240.15006 152.5
[M+HCOO]- 302.15100 175.7
[M+CH3COO]- 316.16665 171.0
[M+Na-2H]- 278.12747 163.1
[M]+ 257.15225 158.7
[M]- 257.15335 158.7
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