CID 99968

3-o-ethyloxazepam

Structural Information

Molecular Formula
C17H15ClN2O2
SMILES
CCOC1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C17H15ClN2O2/c1-2-22-17-16(21)19-14-9-8-12(18)10-13(14)15(20-17)11-6-4-3-5-7-11/h3-10,17H,2H2,1H3,(H,19,21)
InChIKey
YWSOBIMUIPVQQM-UHFFFAOYSA-N
Compound name
7-chloro-3-ethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

314.0822 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08948 170.0
[M+Na]+ 337.07142 179.4
[M-H]- 313.07492 174.7
[M+NH4]+ 332.11602 182.8
[M+K]+ 353.04536 177.3
[M+H-H2O]+ 297.07946 161.6
[M+HCOO]- 359.08040 183.5
[M+CH3COO]- 373.09605 180.5
[M+Na-2H]- 335.05687 174.5
[M]+ 314.08165 169.3
[M]- 314.08275 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe