CID 3058323

1,2,4,4a-tetrahydro-9-chlor-5-(2'-chlorphenyl)-5h(1,4)oxazino(4,3-a)(1,4)benzodiazepin

Structural Information

Molecular Formula
C18H16Cl2N2O
SMILES
C1COCC2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C18H16Cl2N2O/c19-12-5-6-17-15(9-12)18(14-3-1-2-4-16(14)20)21-10-13-11-23-8-7-22(13)17/h1-6,9,13H,7-8,10-11H2
InChIKey
CCAGJOBZZXKIHE-UHFFFAOYSA-N
Compound name
9-chloro-7-(2-chlorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

346.06396 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.07124 176.5
[M+Na]+ 369.05318 186.7
[M-H]- 345.05668 182.2
[M+NH4]+ 364.09778 188.8
[M+K]+ 385.02712 184.1
[M+H-H2O]+ 329.06122 167.0
[M+HCOO]- 391.06216 182.1
[M+CH3COO]- 405.07781 186.2
[M+Na-2H]- 367.03863 181.3
[M]+ 346.06341 175.1
[M]- 346.06451 175.1
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

patents stripe