CID 3058319

4h-(1,4)oxazino(4,3-a)(1,4)benzodiazepine, 1,2,4a,5-tetrahydro-9-chloro-7-phenyl-, (z)-2-butenedioate (1:1)

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

7
Patents

312.10294 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.110216 170.7
[M+Na]+ 335.092158 178.9
[M-H]- 311.095664 177.0
[M+NH4]+ 330.136763 183.3
[M+K]+ 351.066098 176.9
[M+H-H2O]+ 295.100200 161.4
[M+HCOO]- 357.101141 181.0
[M+CH3COO]- 371.116791 180.6
[M+Na-2H]- 333.077606 176.8
[M]+ 312.10239142 167.5
[M]- 312.10348858 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