CID 16225484

Schembl4377947

Structural Information

Molecular Formula
C19H12ClFN4O3
SMILES
CC1C(=O)NN=C(O1)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)C#N)C#N)F
InChI
InChI=1S/C19H12ClFN4O3/c1-10-19(26)25-24-16(27-10)7-13-2-3-15(20)18(17(13)21)28-14-5-11(8-22)4-12(6-14)9-23/h2-6,10H,7H2,1H3,(H,25,26)
InChIKey
VCTSFUULWPOVDS-UHFFFAOYSA-N
Compound name
5-[6-chloro-2-fluoro-3-[(6-methyl-5-oxo-4H-1,3,4-oxadiazin-2-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

398.0582 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.06548 184.0
[M+Na]+ 421.04742 195.1
[M-H]- 397.05092 185.7
[M+NH4]+ 416.09202 188.2
[M+K]+ 437.02136 188.0
[M+H-H2O]+ 381.05546 165.3
[M+HCOO]- 443.05640 187.9
[M+CH3COO]- 457.07205 188.4
[M+Na-2H]- 419.03287 182.3
[M]+ 398.05765 176.4
[M]- 398.05875 176.4
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.