CID 364147

Nsc629817

Structural Information

Molecular Formula
C16H10N4
SMILES
C1=CC=C2C(=C1)C3=C4C(=NC=C3N2)C5=C(N4)C=CC=N5
InChI
InChI=1S/C16H10N4/c1-2-5-10-9(4-1)13-12(19-10)8-18-16-14-11(20-15(13)16)6-3-7-17-14/h1-8,19-20H
InChIKey
YDEIVWYETHMCHS-UHFFFAOYSA-N
Compound name
9,12,15,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.09055 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09783 154.9
[M+Na]+ 281.07977 169.5
[M-H]- 257.08327 156.9
[M+NH4]+ 276.12437 173.1
[M+K]+ 297.05371 160.5
[M+H-H2O]+ 241.08781 146.7
[M+HCOO]- 303.08875 173.8
[M+CH3COO]- 317.10440 167.4
[M+Na-2H]- 279.06522 164.4
[M]+ 258.09000 158.1
[M]- 258.09110 158.1
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

No patent data available for this compound.