CID 477133

Schembl3030760

Structural Information

Molecular Formula
C12H9ClF3NO2
SMILES
C=CCC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C12H9ClF3NO2/c1-2-5-11(12(14,15)16)8-6-7(13)3-4-9(8)17-10(18)19-11/h2-4,6H,1,5H2,(H,17,18)
InChIKey
PBUPIBCQGPYKIZ-UHFFFAOYSA-N
Compound name
6-chloro-4-prop-2-enyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

291.0274 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.03468 157.7
[M+Na]+ 314.01662 168.6
[M-H]- 290.02012 156.4
[M+NH4]+ 309.06122 174.2
[M+K]+ 329.99056 163.0
[M+H-H2O]+ 274.02466 150.1
[M+HCOO]- 336.02560 166.0
[M+CH3COO]- 350.04125 195.7
[M+Na-2H]- 312.00207 163.6
[M]+ 291.02685 154.9
[M]- 291.02795 154.9
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

patents stripe