CID 3069086

1h-3,4,6a-triazafluoranthene, 2,4,5,6-tetrahydro-9-fluoro-4-methyl-

Structural Information

Molecular Formula
C14H14FN3
SMILES
CN1CCN2C3=C(C=C(C=C3)F)C4=C2C1=NCC4
InChI
InChI=1S/C14H14FN3/c1-17-6-7-18-12-3-2-9(15)8-11(12)10-4-5-16-14(17)13(10)18/h2-3,8H,4-7H2,1H3
InChIKey
IKENNJLUWQGBLI-UHFFFAOYSA-N
Compound name
12-fluoro-4-methyl-1,4,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10(15),11,13-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.11717 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.12445 154.6
[M+Na]+ 266.10639 165.5
[M-H]- 242.10989 155.2
[M+NH4]+ 261.15099 173.5
[M+K]+ 282.08033 159.4
[M+H-H2O]+ 226.11443 144.8
[M+HCOO]- 288.11537 169.6
[M+CH3COO]- 302.13102 166.1
[M+Na-2H]- 264.09184 160.5
[M]+ 243.11662 154.2
[M]- 243.11772 154.2
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.