CID 49768138

Schembl4380357

Structural Information

Molecular Formula
C19H11ClFN5O2
SMILES
CC1=NC(=NNC1=O)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)C#N)C#N)F
InChI
InChI=1S/C19H11ClFN5O2/c1-10-19(27)26-25-16(24-10)7-13-2-3-15(20)18(17(13)21)28-14-5-11(8-22)4-12(6-14)9-23/h2-6H,7H2,1H3,(H,26,27)
InChIKey
IVTQDKCMTGNGDJ-UHFFFAOYSA-N
Compound name
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

395.05853 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.06581 185.5
[M+Na]+ 418.04775 196.9
[M-H]- 394.05125 185.6
[M+NH4]+ 413.09235 189.3
[M+K]+ 434.02169 188.7
[M+H-H2O]+ 378.05579 165.9
[M+HCOO]- 440.05673 190.2
[M+CH3COO]- 454.07238 189.5
[M+Na-2H]- 416.03320 184.0
[M]+ 395.05798 178.2
[M]- 395.05908 178.2
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

patents stripe