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

26
Patents

431.13037 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.13765 206.5
[M+Na]+ 454.11959 212.1
[M-H]- 430.12309 214.0
[M+NH4]+ 449.16419 213.2
[M+K]+ 470.09353 210.7
[M+H-H2O]+ 414.12763 196.8
[M+HCOO]- 476.12857 218.6
[M+CH3COO]- 490.14422 213.6
[M+Na-2H]- 452.10504 206.9
[M]+ 431.12982 205.2
[M]- 431.13092 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