CID 485937

Chembl17672

Structural Information

Molecular Formula
C14H13ClF3NO3
SMILES
CC(=CCOC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F)C
InChI
InChI=1S/C14H13ClF3NO3/c1-8(2)5-6-21-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(20)22-13/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKey
LNSLBESECFQUJH-UHFFFAOYSA-N
Compound name
6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.05362 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.06090 169.2
[M+Na]+ 358.04284 178.9
[M-H]- 334.04634 167.8
[M+NH4]+ 353.08744 183.9
[M+K]+ 374.01678 174.1
[M+H-H2O]+ 318.05088 161.5
[M+HCOO]- 380.05182 176.1
[M+CH3COO]- 394.06747 204.0
[M+Na-2H]- 356.02829 173.2
[M]+ 335.05307 168.0
[M]- 335.05417 168.0
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.