CID 475387

4-(2-cyclopropylethynyl)-6-(dimethylamino)-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C16H15F3N2O2
SMILES
CN(C)C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F
InChI
InChI=1S/C16H15F3N2O2/c1-21(2)11-5-6-13-12(9-11)15(16(17,18)19,23-14(22)20-13)8-7-10-3-4-10/h5-6,9-10H,3-4H2,1-2H3,(H,20,22)
InChIKey
SPVNTKYPTSKZGB-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-6-(dimethylamino)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

324.10855 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11583 165.9
[M+Na]+ 347.09777 181.4
[M-H]- 323.10127 168.9
[M+NH4]+ 342.14237 175.9
[M+K]+ 363.07171 172.8
[M+H-H2O]+ 307.10581 153.5
[M+HCOO]- 369.10675 176.0
[M+CH3COO]- 383.12240 215.8
[M+Na-2H]- 345.08322 170.7
[M]+ 324.10800 160.7
[M]- 324.10910 160.8
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