CID 8515

129-56-6

Structural Information

Molecular Formula
C14H8N2O
SMILES
C1=CC=C2C(=C1)C3=NNC4=CC=CC(=C43)C2=O
InChI
InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
InChIKey
ACPOUJIDANTYHO-UHFFFAOYSA-N
Compound name
14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2082
References

1633
Patents

220.06366 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.07094 145.3
[M+Na]+ 243.05288 157.1
[M-H]- 219.05638 148.0
[M+NH4]+ 238.09748 165.7
[M+K]+ 259.02682 150.7
[M+H-H2O]+ 203.06092 137.8
[M+HCOO]- 265.06186 164.7
[M+CH3COO]- 279.07751 158.4
[M+Na-2H]- 241.03833 154.8
[M]+ 220.06311 147.0
[M]- 220.06421 147.0
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