CID 335657

Rp0mu05q5w

Structural Information

Molecular Formula
C16H9N3O
SMILES
C1=CC=C2C(=C1)C3=CC4=C(C=C3O2)N5C=CC=C5N=N4
InChI
InChI=1S/C16H9N3O/c1-2-5-14-10(4-1)11-8-12-13(9-15(11)20-14)19-7-3-6-16(19)18-17-12/h1-9H
InChIKey
VDGWOCSQIGJOMJ-UHFFFAOYSA-N
Compound name
20-oxa-4,9,10-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.07455 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.08183 153.4
[M+Na]+ 282.06377 168.9
[M-H]- 258.06727 159.8
[M+NH4]+ 277.10837 173.0
[M+K]+ 298.03771 163.4
[M+H-H2O]+ 242.07181 145.4
[M+HCOO]- 304.07275 175.8
[M+CH3COO]- 318.08840 167.9
[M+Na-2H]- 280.04922 163.8
[M]+ 259.07400 161.3
[M]- 259.07510 161.3
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.