CID 389420

Nsc685502

Structural Information

Molecular Formula
C17H9N5O
SMILES
C1=CC=C2C(=C1)C3=CC(=N)C(=C4C3=C(O2)C(=C(N4)N)C#N)C#N
InChI
InChI=1S/C17H9N5O/c18-6-10-12(20)5-9-8-3-1-2-4-13(8)23-16-11(7-19)17(21)22-15(10)14(9)16/h1-5,20,22H,21H2
InChIKey
HGDXRIZWCAFCMN-UHFFFAOYSA-N
Compound name
11-amino-15-imino-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,13-heptaene-10,14-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08072 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08800 188.2
[M+Na]+ 322.06994 201.5
[M-H]- 298.07344 189.8
[M+NH4]+ 317.11454 197.3
[M+K]+ 338.04388 191.5
[M+H-H2O]+ 282.07798 171.7
[M+HCOO]- 344.07892 197.7
[M+CH3COO]- 358.09457 193.5
[M+Na-2H]- 320.05539 191.3
[M]+ 299.08017 180.5
[M]- 299.08127 180.5
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.