CID 477116

(+/-)-chloro-p-tolylethynyl-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one

Structural Information

Molecular Formula
C18H11ClF3NO2
SMILES
CC1=CC=C(C=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C18H11ClF3NO2/c1-11-2-4-12(5-3-11)8-9-17(18(20,21)22)14-10-13(19)6-7-15(14)23-16(24)25-17/h2-7,10H,1H3,(H,23,24)
InChIKey
AGXMAVJHQDBKSX-UHFFFAOYSA-N
Compound name
6-chloro-4-[2-(4-methylphenyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.04303 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.05031 179.8
[M+Na]+ 388.03225 193.2
[M-H]- 364.03575 179.4
[M+NH4]+ 383.07685 191.4
[M+K]+ 404.00619 182.9
[M+H-H2O]+ 348.04029 164.5
[M+HCOO]- 410.04123 183.2
[M+CH3COO]- 424.05688 187.7
[M+Na-2H]- 386.01770 182.6
[M]+ 365.04248 171.7
[M]- 365.04358 171.7
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.