CID 485943

Chembl17297

Structural Information

Molecular Formula
C15H10ClF3N2O3
SMILES
C1=CC(=CN=C1)COC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C15H10ClF3N2O3/c16-10-3-4-12-11(6-10)14(15(17,18)19,24-13(22)21-12)23-8-9-2-1-5-20-7-9/h1-7H,8H2,(H,21,22)
InChIKey
QYUQDALGRRTKTL-UHFFFAOYSA-N
Compound name
6-chloro-4-(pyridin-3-ylmethoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.0332 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.04048 175.8
[M+Na]+ 381.02242 186.2
[M-H]- 357.02592 176.2
[M+NH4]+ 376.06702 187.5
[M+K]+ 396.99636 180.6
[M+H-H2O]+ 341.03046 164.8
[M+HCOO]- 403.03140 182.9
[M+CH3COO]- 417.04705 206.3
[M+Na-2H]- 379.00787 182.2
[M]+ 358.03265 174.4
[M]- 358.03375 174.4
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.