CID 477115

6-chloro-4-(2-pyrrolidin-1-ylethynyl)-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C15H12ClF3N2O2
SMILES
C1CCN(C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C15H12ClF3N2O2/c16-10-3-4-12-11(9-10)14(15(17,18)19,23-13(22)20-12)5-8-21-6-1-2-7-21/h3-4,9H,1-2,6-7H2,(H,20,22)
InChIKey
HYVDDDGZAGLHSH-UHFFFAOYSA-N
Compound name
6-chloro-4-(2-pyrrolidin-1-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.05392 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06120 170.6
[M+Na]+ 367.04314 182.1
[M-H]- 343.04664 168.2
[M+NH4]+ 362.08774 182.9
[M+K]+ 383.01708 172.6
[M+H-H2O]+ 327.05118 155.0
[M+HCOO]- 389.05212 171.6
[M+CH3COO]- 403.06777 177.9
[M+Na-2H]- 365.02859 171.4
[M]+ 344.05337 159.6
[M]- 344.05447 159.6
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.