CID 11718574

Chembl205370

Structural Information

Molecular Formula
C21H14F3N3O3
SMILES
C1=CC=C2C(=C1)C(=NC(C(=O)N2)NC(=O)C3=CC=CO3)C4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C21H14F3N3O3/c22-21(23,24)13-6-3-5-12(11-13)17-14-7-1-2-8-15(14)25-20(29)18(26-17)27-19(28)16-9-4-10-30-16/h1-11,18H,(H,25,29)(H,27,28)
InChIKey
JNXJTFPNYUSBMX-UHFFFAOYSA-N
Compound name
N-[2-oxo-5-[3-(trifluoromethyl)phenyl]-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

413.09872 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.10600 190.9
[M+Na]+ 436.08794 198.2
[M-H]- 412.09144 196.6
[M+NH4]+ 431.13254 198.4
[M+K]+ 452.06188 197.2
[M+H-H2O]+ 396.09598 179.7
[M+HCOO]- 458.09692 204.4
[M+CH3COO]- 472.11257 199.0
[M+Na-2H]- 434.07339 192.8
[M]+ 413.09817 184.7
[M]- 413.09927 184.7
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.