CID 5279346

Schembl644149

Structural Information

Molecular Formula
C23H18ClN3O4S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4)Cl
InChI
InChI=1S/C23H18ClN3O4S/c1-32(30,31)15-11-12-16(18(24)13-15)22(28)27-21-23(29)25-19-10-6-5-9-17(19)20(26-21)14-7-3-2-4-8-14/h2-13,21H,1H3,(H,25,29)(H,27,28)
InChIKey
KJVGHFGVPVDAGD-UHFFFAOYSA-N
Compound name
2-chloro-4-methylsulfonyl-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

467.07065 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.07793 210.7
[M+Na]+ 490.05987 218.5
[M-H]- 466.06337 218.5
[M+NH4]+ 485.10447 217.0
[M+K]+ 506.03381 217.0
[M+H-H2O]+ 450.06791 201.6
[M+HCOO]- 512.06885 218.0
[M+CH3COO]- 526.08450 218.0
[M+Na-2H]- 488.04532 212.6
[M]+ 467.07010 211.0
[M]- 467.07120 211.0
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