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 188.3
[M+Na]+ 466.94942 200.3
[M-H]- 442.95292 191.1
[M+NH4]+ 461.99402 197.9
[M+K]+ 482.92336 199.4
[M+H-H2O]+ 426.95746 179.4
[M+HCOO]- 488.95840 186.3
[M+CH3COO]- 502.97405 196.5
[M+Na-2H]- 464.93487 189.7
[M]+ 443.95965 190.3
[M]- 443.96075 190.3
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.