CID 3051723

Brn 0810018

Structural Information

Molecular Formula
C14H14N2O
SMILES
CN1C(=O)CN2C3=C(CCC3)C4=C2C1=CC=C4
InChI
InChI=1S/C14H14N2O/c1-15-12-7-3-5-10-9-4-2-6-11(9)16(14(10)12)8-13(15)17/h3,5,7H,2,4,6,8H2,1H3
InChIKey
BQXSDOZNTJGGSY-UHFFFAOYSA-N
Compound name
4-methyl-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.11061 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.117886 150.0
[M+Na]+ 249.099828 160.9
[M-H]- 225.103334 153.8
[M+NH4]+ 244.144433 172.9
[M+K]+ 265.073768 156.0
[M+H-H2O]+ 209.107870 143.3
[M+HCOO]- 271.108811 168.8
[M+CH3COO]- 285.124461 163.2
[M+Na-2H]- 247.085276 153.9
[M]+ 226.11006142 151.8
[M]- 226.11115858 151.8
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.