CID 3002180

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

Structural Information

Molecular Formula
C13H11ClF3NO4
SMILES
CO/C=C(/C1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F)\OC
InChI
InChI=1S/C13H11ClF3NO4/c1-20-6-10(21-2)12(13(15,16)17)8-5-7(14)3-4-9(8)18-11(19)22-12/h3-6H,1-2H3,(H,18,19)/b10-6-
InChIKey
YAXKPMIVZVYXRG-POHAHGRESA-N
Compound name
6-chloro-4-[(Z)-1,2-dimethoxyethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.03287 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04015 167.0
[M+Na]+ 360.02209 177.0
[M-H]- 336.02559 165.7
[M+NH4]+ 355.06669 181.5
[M+K]+ 375.99603 173.1
[M+H-H2O]+ 320.03013 159.4
[M+HCOO]- 382.03107 174.5
[M+CH3COO]- 396.04672 203.2
[M+Na-2H]- 358.00754 171.8
[M]+ 337.03232 167.0
[M]- 337.03342 167.0
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.