CID 60096508

Schembl14002296

Structural Information

Molecular Formula
C14H9ClF3NO3
SMILES
C1CC1(C#C[C@]2(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)/t13-/m0/s1
InChIKey
BHOCYCABHGMRFS-ZDUSSCGKSA-N
Compound name
(4S)-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

0
References

4
Patents

331.0223 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.029576 159.5
[M+Na]+ 354.011518 177.7
[M-H]- 330.015024 161.2
[M+NH4]+ 349.056123 171.2
[M+K]+ 369.985458 167.2
[M+H-H2O]+ 314.019560 149.7
[M+HCOO]- 376.020501 163.9
[M+CH3COO]- 390.036151 206.3
[M+Na-2H]- 351.996966 166.5
[M]+ 331.02175142 155.8
[M]- 331.02284858 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

No literature data available for this compound.

Patent stripe

patents stripe