CID 120194

Brn 0032126

Structural Information

Molecular Formula
C16H12N4
SMILES
C1C2=NC3=CC=CC=C3N2CC4=NC5=CC=CC=C5N41
InChI
InChI=1S/C16H12N4/c1-3-7-13-11(5-1)17-15-9-20-14-8-4-2-6-12(14)18-16(20)10-19(13)15/h1-8H,9-10H2
InChIKey
RYWNVLCQFNFRCW-UHFFFAOYSA-N
Compound name
3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1062 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11348 157.3
[M+Na]+ 283.09542 170.6
[M-H]- 259.09892 160.8
[M+NH4]+ 278.14002 176.4
[M+K]+ 299.06936 163.4
[M+H-H2O]+ 243.10346 147.8
[M+HCOO]- 305.10440 176.2
[M+CH3COO]- 319.12005 169.8
[M+Na-2H]- 281.08087 165.1
[M]+ 260.10565 160.8
[M]- 260.10675 160.8
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.