CID 485932

Chembl275846

Structural Information

Molecular Formula
C14H13ClF3NO3
SMILES
C1CC1CCOC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C14H13ClF3NO3/c15-9-3-4-11-10(7-9)13(14(16,17)18,22-12(20)19-11)21-6-5-8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,19,20)
InChIKey
YZQYQIZPZCPWTE-UHFFFAOYSA-N
Compound name
6-chloro-4-(2-cyclopropylethoxy)-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 167.2
[M+Na]+ 358.04284 177.9
[M-H]- 334.04634 169.3
[M+NH4]+ 353.08744 176.9
[M+K]+ 374.01678 173.0
[M+H-H2O]+ 318.05088 158.5
[M+HCOO]- 380.05182 175.0
[M+CH3COO]- 394.06747 205.5
[M+Na-2H]- 356.02829 172.4
[M]+ 335.05307 168.6
[M]- 335.05417 168.6
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.