CID 3058319

1,2,4,4a-tetrahydro-9-chlor-7-phenyl-5h(1,4)oxazino(4,3-a)(1,4)benzodiazepin-maleinat [german]

Structural Information

Molecular Formula
C18H17ClN2O
SMILES
C1COCC2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
InChI
InChI=1S/C18H17ClN2O/c19-14-6-7-17-16(10-14)18(13-4-2-1-3-5-13)20-11-15-12-22-9-8-21(15)17/h1-7,10,15H,8-9,11-12H2
InChIKey
CXMGGQZBSWWYMK-UHFFFAOYSA-N
Compound name
9-chloro-7-phenyl-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

5
Patents

312.10294 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11022 170.7
[M+Na]+ 335.09216 178.9
[M-H]- 311.09566 177.0
[M+NH4]+ 330.13676 183.3
[M+K]+ 351.06610 176.9
[M+H-H2O]+ 295.10020 161.4
[M+HCOO]- 357.10114 181.0
[M+CH3COO]- 371.11679 180.6
[M+Na-2H]- 333.07761 176.8
[M]+ 312.10239 167.5
[M]- 312.10349 167.5
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