CID 453322

133627-08-4

Structural Information

Molecular Formula
C14H13FN4O
SMILES
CN1C2=C(N=CC=C2)N(C3=C(C1=O)C=CC=N3)CCF
InChI
InChI=1S/C14H13FN4O/c1-18-11-5-3-8-17-13(11)19(9-6-15)12-10(14(18)20)4-2-7-16-12/h2-5,7-8H,6,9H2,1H3
InChIKey
VHWMCYSUONKRJA-UHFFFAOYSA-N
Compound name
2-(2-fluoroethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

272.10733 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11461 159.8
[M+Na]+ 295.09655 170.3
[M-H]- 271.10005 160.5
[M+NH4]+ 290.14115 172.6
[M+K]+ 311.07049 168.5
[M+H-H2O]+ 255.10459 149.0
[M+HCOO]- 317.10553 174.6
[M+CH3COO]- 331.12118 170.3
[M+Na-2H]- 293.08200 166.7
[M]+ 272.10678 157.9
[M]- 272.10788 157.9
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.