CID 477132

6-chloro-4-[3-(dimethylamino)prop-1-ynyl]-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C14H12ClF3N2O2
SMILES
CN(C)CC#CC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C14H12ClF3N2O2/c1-20(2)7-3-6-13(14(16,17)18)10-8-9(15)4-5-11(10)19-12(21)22-13/h4-5,8H,7H2,1-2H3,(H,19,21)
InChIKey
YWEOTQRDHVTQBL-UHFFFAOYSA-N
Compound name
6-chloro-4-[3-(dimethylamino)prop-1-ynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

332.05392 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06120 166.9
[M+Na]+ 355.04314 178.5
[M-H]- 331.04664 165.0
[M+NH4]+ 350.08774 180.2
[M+K]+ 371.01708 171.8
[M+H-H2O]+ 315.05118 152.9
[M+HCOO]- 377.05212 171.7
[M+CH3COO]- 391.06777 213.1
[M+Na-2H]- 353.02859 170.4
[M]+ 332.05337 159.8
[M]- 332.05447 159.8
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