CID 6410732

126861-35-6

Structural Information

Molecular Formula
C16H9N5O
SMILES
C1=CC=C2C=C3C(=CC2=C1)C(=O)N4C(=N3)C=CC5=NNN=C54
InChI
InChI=1S/C16H9N5O/c22-16-11-7-9-3-1-2-4-10(9)8-13(11)17-14-6-5-12-15(21(14)16)19-20-18-12/h1-8H,(H,18,19,20)
InChIKey
LPDBXBNQFLXKSG-UHFFFAOYSA-N
Compound name
3,5,6,7,12-pentazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),4,7,9,11,13,15,17,19-nonaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.08072 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08800 165.2
[M+Na]+ 310.06994 180.0
[M-H]- 286.07344 166.4
[M+NH4]+ 305.11454 179.3
[M+K]+ 326.04388 171.0
[M+H-H2O]+ 270.07798 154.7
[M+HCOO]- 332.07892 181.7
[M+CH3COO]- 346.09457 176.5
[M+Na-2H]- 308.05539 176.4
[M]+ 287.08017 168.8
[M]- 287.08127 168.8
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.