CID 452846

131515-15-6

Structural Information

Molecular Formula
C16H19N3O
SMILES
CC1CN2C3=C(CN1CC(=C)C=C)C=CC=C3NC2=O
InChI
InChI=1S/C16H19N3O/c1-4-11(2)8-18-10-13-6-5-7-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,1-2,8-10H2,3H3,(H,17,20)
InChIKey
OCQQWRJYRKNKJW-UHFFFAOYSA-N
Compound name
11-methyl-10-(2-methylidenebut-3-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

1
References

0
Patents

269.1528 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.16008 163.7
[M+Na]+ 292.14202 172.8
[M-H]- 268.14552 165.4
[M+NH4]+ 287.18662 179.4
[M+K]+ 308.11596 169.8
[M+H-H2O]+ 252.15006 156.0
[M+HCOO]- 314.15100 179.1
[M+CH3COO]- 328.16665 174.2
[M+Na-2H]- 290.12747 166.2
[M]+ 269.15225 161.9
[M]- 269.15335 161.9
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

No patent data available for this compound.