CID 336019

72499-68-4

Structural Information

Molecular Formula
C17H9N5O
SMILES
C1=CC=C2C(=C1)C3=CC4=C(C=C3O2)N5C=CC=C5C6=NN=NN46
InChI
InChI=1S/C17H9N5O/c1-2-6-15-10(4-1)11-8-14-13(9-16(11)23-15)21-7-3-5-12(21)17-18-19-20-22(14)17/h1-9H
InChIKey
DQJYGZSMHOBMOL-UHFFFAOYSA-N
Compound name
10-oxa-14,20,21,22,23-pentazahexacyclo[11.10.0.03,11.04,9.014,18.019,23]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08072 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08800 162.6
[M+Na]+ 322.06994 180.0
[M-H]- 298.07344 168.9
[M+NH4]+ 317.11454 180.5
[M+K]+ 338.04388 173.9
[M+H-H2O]+ 282.07798 154.3
[M+HCOO]- 344.07892 183.5
[M+CH3COO]- 358.09457 176.5
[M+Na-2H]- 320.05539 170.4
[M]+ 299.08017 173.0
[M]- 299.08127 173.0
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.