CID 3086940

Brn 5119904

Structural Information

Molecular Formula
C18H16ClFN2O
SMILES
C1COCN2C1CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F
InChI
InChI=1S/C18H16ClFN2O/c19-12-5-6-17-15(9-12)18(14-3-1-2-4-16(14)20)21-10-13-7-8-23-11-22(13)17/h1-6,9,13H,7-8,10-11H2
InChIKey
LCJOFMUFWIVOIN-UHFFFAOYSA-N
Compound name
9-chloro-7-(2-fluorophenyl)-3,4,4a,5-tetrahydro-1H-[1,3]oxazino[3,4-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0935 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10078 172.7
[M+Na]+ 353.08272 181.9
[M-H]- 329.08622 178.1
[M+NH4]+ 348.12732 184.9
[M+K]+ 369.05666 179.7
[M+H-H2O]+ 313.09076 162.7
[M+HCOO]- 375.09170 182.0
[M+CH3COO]- 389.10735 182.5
[M+Na-2H]- 351.06817 177.7
[M]+ 330.09295 169.1
[M]- 330.09405 169.1
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.