CID 477118

6-chloro-4-[2-(3-methoxyphenyl)ethynyl]-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C18H11ClF3NO3
SMILES
COC1=CC=CC(=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C18H11ClF3NO3/c1-25-13-4-2-3-11(9-13)7-8-17(18(20,21)22)14-10-12(19)5-6-15(14)23-16(24)26-17/h2-6,9-10H,1H3,(H,23,24)
InChIKey
DJKGPBNTZPHETC-UHFFFAOYSA-N
Compound name
6-chloro-4-[2-(3-methoxyphenyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.03796 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.04524 181.9
[M+Na]+ 404.02718 195.1
[M-H]- 380.03068 181.5
[M+NH4]+ 399.07178 192.8
[M+K]+ 420.00112 185.5
[M+H-H2O]+ 364.03522 166.4
[M+HCOO]- 426.03616 185.4
[M+CH3COO]- 440.05181 215.8
[M+Na-2H]- 402.01263 184.9
[M]+ 381.03741 175.1
[M]- 381.03851 175.1
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.