CID 11695892

Schembl643022

Structural Information

Molecular Formula
C20H15N3O3
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)C4=CC=CO4
InChI
InChI=1S/C20H15N3O3/c24-19(16-11-6-12-26-16)23-18-20(25)21-15-10-5-4-9-14(15)17(22-18)13-7-2-1-3-8-13/h1-12,18H,(H,21,25)(H,23,24)
InChIKey
GLKYCYCXGFCQDV-UHFFFAOYSA-N
Compound name
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

345.11133 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11861 181.9
[M+Na]+ 368.10055 188.1
[M-H]- 344.10405 190.8
[M+NH4]+ 363.14515 191.7
[M+K]+ 384.07449 187.6
[M+H-H2O]+ 328.10859 172.6
[M+HCOO]- 390.10953 200.0
[M+CH3COO]- 404.12518 191.4
[M+Na-2H]- 366.08600 185.1
[M]+ 345.11078 178.1
[M]- 345.11188 178.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe