CID 477117

6-chloro-4-(2-cyclohexylethynyl)-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C17H15ClF3NO2
SMILES
C1CCC(CC1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C17H15ClF3NO2/c18-12-6-7-14-13(10-12)16(17(19,20)21,24-15(23)22-14)9-8-11-4-2-1-3-5-11/h6-7,10-11H,1-5H2,(H,22,23)
InChIKey
VYCJWOLTXWYZLN-UHFFFAOYSA-N
Compound name
6-chloro-4-(2-cyclohexylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.07434 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08162 176.4
[M+Na]+ 380.06356 186.8
[M-H]- 356.06706 175.0
[M+NH4]+ 375.10816 188.0
[M+K]+ 396.03750 176.9
[M+H-H2O]+ 340.07160 161.3
[M+HCOO]- 402.07254 176.3
[M+CH3COO]- 416.08819 183.1
[M+Na-2H]- 378.04901 178.0
[M]+ 357.07379 163.9
[M]- 357.07489 163.9
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.