CID 393054

Nsc694338

Structural Information

Molecular Formula
C19H18F3N3O2
SMILES
C1CN(CCN1C2=CC3=C(C=C2)NC(=O)CO3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C19H18F3N3O2/c20-19(21,22)13-2-1-3-14(10-13)24-6-8-25(9-7-24)15-4-5-16-17(11-15)27-12-18(26)23-16/h1-5,10-11H,6-9,12H2,(H,23,26)
InChIKey
ANQBYKZRGBKZKF-UHFFFAOYSA-N
Compound name
7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.1351 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14238 191.5
[M+Na]+ 400.12432 197.6
[M-H]- 376.12782 192.2
[M+NH4]+ 395.16892 197.3
[M+K]+ 416.09826 191.0
[M+H-H2O]+ 360.13236 177.2
[M+HCOO]- 422.13330 196.9
[M+CH3COO]- 436.14895 197.5
[M+Na-2H]- 398.10977 192.9
[M]+ 377.13455 181.3
[M]- 377.13565 181.3
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.