CID 485930

Chembl17644

Structural Information

Molecular Formula
C14H15ClF3NO3
SMILES
CC(C)CCOC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C14H15ClF3NO3/c1-8(2)5-6-21-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(20)22-13/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)
InChIKey
INIQMHQPVBEPRG-UHFFFAOYSA-N
Compound name
6-chloro-4-(3-methylbutoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.06924 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07652 170.2
[M+Na]+ 360.05846 179.6
[M-H]- 336.06196 168.7
[M+NH4]+ 355.10306 184.8
[M+K]+ 376.03240 175.3
[M+H-H2O]+ 320.06650 162.4
[M+HCOO]- 382.06744 176.9
[M+CH3COO]- 396.08309 205.5
[M+Na-2H]- 358.04391 174.2
[M]+ 337.06869 169.8
[M]- 337.06979 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.