CID 11668423

Chembl205668

Structural Information

Molecular Formula
C20H13ClFN3O3
SMILES
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)NC(=O)C4=CC=CO4)F
InChI
InChI=1S/C20H13ClFN3O3/c21-11-7-8-15-13(10-11)17(12-4-1-2-5-14(12)22)24-18(20(27)23-15)25-19(26)16-6-3-9-28-16/h1-10,18H,(H,23,27)(H,25,26)
InChIKey
BTYFBHMAEACJFZ-UHFFFAOYSA-N
Compound name
N-[7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.06296 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.07024 190.8
[M+Na]+ 420.05218 200.3
[M-H]- 396.05568 198.8
[M+NH4]+ 415.09678 200.2
[M+K]+ 436.02612 198.5
[M+H-H2O]+ 380.06022 180.6
[M+HCOO]- 442.06116 203.8
[M+CH3COO]- 456.07681 200.2
[M+Na-2H]- 418.03763 191.9
[M]+ 397.06241 189.3
[M]- 397.06351 189.3
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

No patent data available for this compound.