CID 380603

Nsc666278

Structural Information

Molecular Formula
C21H15FN4
SMILES
CC1=C(C2=NC3=CC=CC=C3N2C4=C1CCN4C5=CC=C(C=C5)F)C#N
InChI
InChI=1S/C21H15FN4/c1-13-16-10-11-25(15-8-6-14(22)7-9-15)21(16)26-19-5-3-2-4-18(19)24-20(26)17(13)12-23/h2-9H,10-11H2,1H3
InChIKey
BQKJBAPBSRNLCQ-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.12808 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13536 182.7
[M+Na]+ 365.11730 197.4
[M-H]- 341.12080 185.5
[M+NH4]+ 360.16190 196.8
[M+K]+ 381.09124 184.7
[M+H-H2O]+ 325.12534 165.6
[M+HCOO]- 387.12628 196.5
[M+CH3COO]- 401.14193 191.7
[M+Na-2H]- 363.10275 183.1
[M]+ 342.12753 178.9
[M]- 342.12863 178.9
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.