CID 494078

Nsc103709

Structural Information

Molecular Formula
C16H12N4
SMILES
C1=CC=C2C(=C1)NC3=C[N+]4=C(C=[N+]23)NC5=CC=CC=C54
InChI
InChI=1S/C16H11N4/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/h1-10H,(H,17,18)/q+1/p+1
InChIKey
QDNACSIWNKAHPW-UHFFFAOYSA-O
Compound name
10,20-diaza-3,13-diazoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1062 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.113476 158.5
[M+Na]+ 283.095418 171.7
[M-H]- 259.098924 161.0
[M+NH4]+ 278.140023 175.6
[M+K]+ 299.069358 152.8
[M+H-H2O]+ 243.103460 155.1
[M+HCOO]- 305.104401 176.3
[M+CH3COO]- 319.120051 170.0
[M+Na-2H]- 281.080866 172.7
[M]+ 260.10565142 159.3
[M]- 260.10674858 159.3
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.