CID 3051724

Brn 0814037

Structural Information

Molecular Formula
C15H16N2O
SMILES
CN1C(=O)CN2C3=C(CCCC3)C4=C2C1=CC=C4
InChI
InChI=1S/C15H16N2O/c1-16-13-8-4-6-11-10-5-2-3-7-12(10)17(15(11)13)9-14(16)18/h4,6,8H,2-3,5,7,9H2,1H3
InChIKey
XFVNIOCAJBQEQL-UHFFFAOYSA-N
Compound name
4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.12627 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.13355 154.0
[M+Na]+ 263.11549 163.5
[M-H]- 239.11899 156.9
[M+NH4]+ 258.16009 174.3
[M+K]+ 279.08943 158.1
[M+H-H2O]+ 223.12353 146.0
[M+HCOO]- 285.12447 170.0
[M+CH3COO]- 299.14012 165.9
[M+Na-2H]- 261.10094 159.3
[M]+ 240.12572 153.7
[M]- 240.12682 153.7
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.