CID 5279365

Schembl643925

Structural Information

Molecular Formula
C24H21N3O3S
SMILES
COC1=C(C=CC(=C1)SC)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C24H21N3O3S/c1-30-20-14-16(31-2)12-13-18(20)23(28)27-22-24(29)25-19-11-7-6-10-17(19)21(26-22)15-8-4-3-5-9-15/h3-14,22H,1-2H3,(H,25,29)(H,27,28)
InChIKey
MLMINIIHMSIWBQ-UHFFFAOYSA-N
Compound name
2-methoxy-4-methylsulfanyl-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

27
Patents

431.13037 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.137646 206.5
[M+Na]+ 454.119588 212.1
[M-H]- 430.123094 214.0
[M+NH4]+ 449.164193 213.2
[M+K]+ 470.093528 210.7
[M+H-H2O]+ 414.127630 196.8
[M+HCOO]- 476.128571 218.6
[M+CH3COO]- 490.144221 213.6
[M+Na-2H]- 452.105036 206.9
[M]+ 431.12982142 205.2
[M]- 431.13091858 205.2
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