CID 477111

2-[2-[6-chloro-2-oxo-4-(trifluoromethyl)-1h-3,1-benzoxazin-4-yl]ethynyl]benzonitrile

Structural Information

Molecular Formula
C18H8ClF3N2O2
SMILES
C1=CC=C(C(=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F)C#N
InChI
InChI=1S/C18H8ClF3N2O2/c19-13-5-6-15-14(9-13)17(18(20,21)22,26-16(25)24-15)8-7-11-3-1-2-4-12(11)10-23/h1-6,9H,(H,24,25)
InChIKey
SEXPEFVPPAKUSS-UHFFFAOYSA-N
Compound name
2-[2-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]ethynyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

376.02264 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.02992 182.4
[M+Na]+ 399.01186 195.4
[M-H]- 375.01536 182.3
[M+NH4]+ 394.05646 190.4
[M+K]+ 414.98580 184.7
[M+H-H2O]+ 359.01990 165.4
[M+HCOO]- 421.02084 183.3
[M+CH3COO]- 435.03649 187.1
[M+Na-2H]- 396.99731 183.0
[M]+ 376.02209 171.8
[M]- 376.02319 171.8
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