CID 5279356

Schembl644152

Structural Information

Molecular Formula
C23H20N4O2S
SMILES
CSC1=CC=CC=C1NC(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C23H20N4O2S/c1-30-19-14-8-7-13-18(19)25-23(29)27-21-22(28)24-17-12-6-5-11-16(17)20(26-21)15-9-3-2-4-10-15/h2-14,21H,1H3,(H,24,28)(H2,25,27,29)
InChIKey
XHVNZPDMGUSOMQ-UHFFFAOYSA-N
Compound name
1-(2-methylsulfanylphenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

416.1307 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13798 202.5
[M+Na]+ 439.11992 207.5
[M-H]- 415.12342 209.8
[M+NH4]+ 434.16452 209.5
[M+K]+ 455.09386 205.5
[M+H-H2O]+ 399.12796 192.7
[M+HCOO]- 461.12890 215.8
[M+CH3COO]- 475.14455 209.5
[M+Na-2H]- 437.10537 204.8
[M]+ 416.13015 198.8
[M]- 416.13125 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

patents stripe