CID 38733

7-chloro-1,3-dihydro-3-hydroxy-1-methyl-5-phenyl-2h-1,4-benzodiazepin-2-one trichloroacetate

Structural Information

Molecular Formula
C18H12Cl4N2O3
SMILES
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)C(Cl)(Cl)Cl)C3=CC=CC=C3
InChI
InChI=1S/C18H12Cl4N2O3/c1-24-13-8-7-11(19)9-12(13)14(10-5-3-2-4-6-10)23-15(16(24)25)27-17(26)18(20,21)22/h2-9,15H,1H3
InChIKey
SRXPVAFPZMREOY-UHFFFAOYSA-N
Compound name
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 2,2,2-trichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.9602 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.96748 189.6
[M+Na]+ 466.94942 203.4
[M+NH4]+ 461.99402 195.5
[M+K]+ 482.92336 196.6
[M-H]- 442.95292 191.0
[M+Na-2H]- 464.93487 195.3
[M]+ 443.95965 193.1
[M]- 443.96075 193.1
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

No patent data available for this compound.