CID 98838

Brn 1123666

Structural Information

Molecular Formula
C14H10N4
SMILES
CN1C2=C(C=CC=N2)N=C3C1=NC4=CC=CC=C43
InChI
InChI=1S/C14H10N4/c1-18-13-11(7-4-8-15-13)16-12-9-5-2-3-6-10(9)17-14(12)18/h2-8H,1H3
InChIKey
BJUOUUIDNJKBIM-UHFFFAOYSA-N
Compound name
2-methyl-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

234.09055 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09783 152.4
[M+Na]+ 257.07977 165.7
[M-H]- 233.08327 154.5
[M+NH4]+ 252.12437 170.0
[M+K]+ 273.05371 159.1
[M+H-H2O]+ 217.08781 142.8
[M+HCOO]- 279.08875 171.4
[M+CH3COO]- 293.10440 165.1
[M+Na-2H]- 255.06522 162.4
[M]+ 234.09000 155.6
[M]- 234.09110 155.6
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.