CID 487648

Chembl155936

Structural Information

Molecular Formula
C14H9ClF3NO3
SMILES
C1CC1(C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F)O
InChI
InChI=1S/C14H9ClF3NO3/c15-8-1-2-10-9(7-8)13(14(16,17)18,22-11(20)19-10)6-5-12(21)3-4-12/h1-2,7,21H,3-4H2,(H,19,20)
InChIKey
BHOCYCABHGMRFS-UHFFFAOYSA-N
Compound name
6-chloro-4-[2-(1-hydroxycyclopropyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

331.0223 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.02958 159.5
[M+Na]+ 354.01152 177.7
[M-H]- 330.01502 161.2
[M+NH4]+ 349.05612 171.2
[M+K]+ 369.98546 167.2
[M+H-H2O]+ 314.01956 149.7
[M+HCOO]- 376.02050 163.9
[M+CH3COO]- 390.03615 206.3
[M+Na-2H]- 351.99697 166.5
[M]+ 331.02175 155.8
[M]- 331.02285 155.8
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

patents stripe