CID 3058332

1,2,4,4a-tetrahydro-10-chlor-9-methyl-7-phenyl-5h(1,4)oxazino(4,3-a)(1,4)benzodiazepin

Structural Information

Molecular Formula
C19H19ClN2O
SMILES
CC1=CC2=C(C=C1Cl)N3CCOCC3CN=C2C4=CC=CC=C4
InChI
InChI=1S/C19H19ClN2O/c1-13-9-16-18(10-17(13)20)22-7-8-23-12-15(22)11-21-19(16)14-5-3-2-4-6-14/h2-6,9-10,15H,7-8,11-12H2,1H3
InChIKey
PMQVHYFGALGEHY-UHFFFAOYSA-N
Compound name
10-chloro-9-methyl-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

4
Patents

326.1186 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12588 175.8
[M+Na]+ 349.10782 184.5
[M-H]- 325.11132 182.4
[M+NH4]+ 344.15242 188.3
[M+K]+ 365.08176 182.5
[M+H-H2O]+ 309.11586 166.5
[M+HCOO]- 371.11680 185.8
[M+CH3COO]- 385.13245 185.7
[M+Na-2H]- 347.09327 180.7
[M]+ 326.11805 173.4
[M]- 326.11915 173.4
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