CID 49768133

Schembl4661619

Structural Information

Molecular Formula
C17H11Cl2FN4O2
SMILES
C1C(=O)NNC(=N1)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)C#N)Cl)F
InChI
InChI=1S/C17H11Cl2FN4O2/c18-11-3-9(7-21)4-12(6-11)26-17-13(19)2-1-10(16(17)20)5-14-22-8-15(25)24-23-14/h1-4,6H,5,8H2,(H,22,23)(H,24,25)
InChIKey
FPETZYFTHFNILI-UHFFFAOYSA-N
Compound name
3-chloro-5-[6-chloro-2-fluoro-3-[(6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

392.02432 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.03160 182.6
[M+Na]+ 415.01354 194.1
[M-H]- 391.01704 181.8
[M+NH4]+ 410.05814 188.6
[M+K]+ 430.98748 183.9
[M+H-H2O]+ 375.02158 165.9
[M+HCOO]- 437.02252 184.8
[M+CH3COO]- 451.03817 188.9
[M+Na-2H]- 412.99899 182.2
[M]+ 392.02377 176.4
[M]- 392.02487 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

patents stripe