CID 374655

Nsc652731

Structural Information

Molecular Formula
C14H12N4O2
SMILES
C1CC2=NC3=C(N2C1)C(=O)C4=C(C3=O)N=C5N4CCC5
InChI
InChI=1S/C14H12N4O2/c19-13-9-11(17-5-1-3-7(17)15-9)14(20)12-10(13)16-8-4-2-6-18(8)12/h1-6H2
InChIKey
DTQQFGXBNSEYAW-UHFFFAOYSA-N
Compound name
4,9,13,18-tetrazapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),3(10),8,13-tetraene-2,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

268.09604 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.10332 161.3
[M+Na]+ 291.08526 173.5
[M-H]- 267.08876 165.8
[M+NH4]+ 286.12986 183.6
[M+K]+ 307.05920 169.4
[M+H-H2O]+ 251.09330 155.2
[M+HCOO]- 313.09424 179.1
[M+CH3COO]- 327.10989 173.8
[M+Na-2H]- 289.07071 159.5
[M]+ 268.09549 164.3
[M]- 268.09659 164.3
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