CID 39761

50691-95-7

Structural Information

Molecular Formula
C17H15ClN2O2
SMILES
CC([C@@H]1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)O
InChI
InChI=1S/C17H15ClN2O2/c1-10(21)15-17(22)19-14-8-7-12(18)9-13(14)16(20-15)11-5-3-2-4-6-11/h2-10,15,21H,1H3,(H,19,22)/t10?,15-/m1/s1
InChIKey
NBQFGUFYJOXGIE-GENIYJEYSA-N
Compound name
(3R)-7-chloro-3-(1-hydroxyethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 169.2
[M+Na]+ 337.07142 178.0
[M-H]- 313.07492 172.9
[M+NH4]+ 332.11602 181.3
[M+K]+ 353.04536 175.9
[M+H-H2O]+ 297.07946 161.4
[M+HCOO]- 359.08040 180.5
[M+CH3COO]- 373.09605 179.1
[M+Na-2H]- 335.05687 172.5
[M]+ 314.08165 166.5
[M]- 314.08275 166.5
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

No patent data available for this compound.