CID 3072261

Brn 4880030

Structural Information

Molecular Formula
C12H7FN6O
SMILES
C1=CC(=CC=C1N2C=NN3C2=NC4=C(C3=O)C=NN4)F
InChI
InChI=1S/C12H7FN6O/c13-7-1-3-8(4-2-7)18-6-15-19-11(20)9-5-14-17-10(9)16-12(18)19/h1-6H,(H,14,17)
InChIKey
OUBOJOZBYRYUMS-UHFFFAOYSA-N
Compound name
10-(4-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.06653 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07381 157.4
[M+Na]+ 293.05575 172.9
[M-H]- 269.05925 158.4
[M+NH4]+ 288.10035 171.0
[M+K]+ 309.02969 165.4
[M+H-H2O]+ 253.06379 146.9
[M+HCOO]- 315.06473 176.0
[M+CH3COO]- 329.08038 169.5
[M+Na-2H]- 291.04120 163.5
[M]+ 270.06598 160.5
[M]- 270.06708 160.5
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.