CID 475482

6-(methylamino)-4-(4-methylpent-1-ynyl)-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C16H17F3N2O2
SMILES
CC(C)CC#CC1(C2=C(C=CC(=C2)NC)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C16H17F3N2O2/c1-10(2)5-4-8-15(16(17,18)19)12-9-11(20-3)6-7-13(12)21-14(22)23-15/h6-7,9-10,20H,5H2,1-3H3,(H,21,22)
InChIKey
PZRGSTMNZMDSIE-UHFFFAOYSA-N
Compound name
6-(methylamino)-4-(4-methylpent-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.1242 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13148 172.4
[M+Na]+ 349.11342 182.1
[M-H]- 325.11692 169.1
[M+NH4]+ 344.15802 184.5
[M+K]+ 365.08736 176.0
[M+H-H2O]+ 309.12146 157.8
[M+HCOO]- 371.12240 179.2
[M+CH3COO]- 385.13805 213.1
[M+Na-2H]- 347.09887 174.8
[M]+ 326.12365 162.3
[M]- 326.12475 162.3
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

No patent data available for this compound.