CID 5279412

Schembl642296

Structural Information

Molecular Formula
C20H13Br2N3O3
SMILES
C1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=CC=CC=C32)NC(=O)C4=CC(=C(O4)Br)Br
InChI
InChI=1S/C20H13Br2N3O3/c21-13-10-15(28-17(13)22)19(26)25-18-20(27)23-14-9-5-4-8-12(14)16(24-18)11-6-2-1-3-7-11/h1-10,18H,(H,23,27)(H,25,26)/t18-/m1/s1
InChIKey
LGGWAKYRISMJEF-GOSISDBHSA-N
Compound name
4,5-dibromo-N-[(3S)-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

0
References

20
Patents

500.93237 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.93965 187.9
[M+Na]+ 523.92159 195.7
[M-H]- 499.92509 198.2
[M+NH4]+ 518.96619 197.8
[M+K]+ 539.89553 185.5
[M+H-H2O]+ 483.92963 193.6
[M+HCOO]- 545.93057 199.4
[M+CH3COO]- 559.94622 197.8
[M+Na-2H]- 521.90704 190.4
[M]+ 500.93182 217.4
[M]- 500.93292 217.4
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