CID 3050580

Brn 0693023

Structural Information

Molecular Formula
C21H16N2OS
SMILES
C1C(=NC2=CC=CC=C2NC1=O)C3=CC=C(C=C3)SC4=CC=CC=C4
InChI
InChI=1S/C21H16N2OS/c24-21-14-20(22-18-8-4-5-9-19(18)23-21)15-10-12-17(13-11-15)25-16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24)
InChIKey
ILVFCQWJKBGQBJ-UHFFFAOYSA-N
Compound name
4-(4-phenylsulfanylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.09833 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.10561 182.8
[M+Na]+ 367.08755 197.8
[M+NH4]+ 362.13215 191.0
[M+K]+ 383.06149 187.5
[M-H]- 343.09105 189.0
[M+Na-2H]- 365.07300 192.7
[M]+ 344.09778 187.5
[M]- 344.09888 187.5
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.