CID 213952

Brn 0849855

Structural Information

Molecular Formula
C23H19ClN2OS
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CCSC4=CC=CC=C4
InChI
InChI=1S/C23H19ClN2OS/c24-18-11-12-21-20(15-18)23(17-7-3-1-4-8-17)25-16-22(27)26(21)13-14-28-19-9-5-2-6-10-19/h1-12,15H,13-14,16H2
InChIKey
HJJQJGOIWJMBTE-UHFFFAOYSA-N
Compound name
7-chloro-5-phenyl-1-(2-phenylsulfanylethyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.09067 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09795 197.9
[M+Na]+ 429.07989 206.5
[M-H]- 405.08339 206.0
[M+NH4]+ 424.12449 207.7
[M+K]+ 445.05383 202.6
[M+H-H2O]+ 389.08793 188.2
[M+HCOO]- 451.08887 207.1
[M+CH3COO]- 465.10452 206.5
[M+Na-2H]- 427.06534 199.0
[M]+ 406.09012 198.8
[M]- 406.09122 198.8
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.