CID 5279404

Schembl643937

Structural Information

Molecular Formula
C20H16N4O2S
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=CSC=C4
InChI
InChI=1S/C20H16N4O2S/c25-19-18(24-20(26)21-14-10-11-27-12-14)23-17(13-6-2-1-3-7-13)15-8-4-5-9-16(15)22-19/h1-12,18H,(H,22,25)(H2,21,24,26)
InChIKey
LRMWPKOENLXPFD-UHFFFAOYSA-N
Compound name
1-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-thiophen-3-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

376.0994 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10668 191.1
[M+Na]+ 399.08862 196.6
[M-H]- 375.09212 199.2
[M+NH4]+ 394.13322 201.4
[M+K]+ 415.06256 194.7
[M+H-H2O]+ 359.09666 182.1
[M+HCOO]- 421.09760 206.3
[M+CH3COO]- 435.11325 199.4
[M+Na-2H]- 397.07407 192.5
[M]+ 376.09885 187.1
[M]- 376.09995 187.1
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