CID 98869

Brn 1146687

Structural Information

Molecular Formula
C20H14N4
SMILES
C1=CC=C(C=C1)CN2C3=C(C=CC=N3)N=C4C2=NC5=CC=CC=C54
InChI
InChI=1S/C20H14N4/c1-2-7-14(8-3-1)13-24-19-17(11-6-12-21-19)22-18-15-9-4-5-10-16(15)23-20(18)24/h1-12H,13H2
InChIKey
USVBDKAISUCLII-UHFFFAOYSA-N
Compound name
2-benzyl-2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,9,11,13,15-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.12186 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12914 173.7
[M+Na]+ 333.11108 185.3
[M-H]- 309.11458 178.3
[M+NH4]+ 328.15568 187.3
[M+K]+ 349.08502 176.5
[M+H-H2O]+ 293.11912 161.8
[M+HCOO]- 355.12006 191.6
[M+CH3COO]- 369.13571 184.4
[M+Na-2H]- 331.09653 182.4
[M]+ 310.12131 175.8
[M]- 310.12241 175.8
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.