CID 38734

40967-08-6

Structural Information

Molecular Formula
C17H10Cl4N2O3
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C17H10Cl4N2O3/c18-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)23-15(14(24)22-12)26-16(25)17(19,20)21/h1-8,15H,(H,22,24)
InChIKey
RXHIJLYQGHHNSU-UHFFFAOYSA-N
Compound name
(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2,2,2-trichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.94455 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.95183 183.6
[M+Na]+ 452.93377 194.9
[M-H]- 428.93727 185.1
[M+NH4]+ 447.97837 192.9
[M+K]+ 468.90771 193.4
[M+H-H2O]+ 412.94181 175.2
[M+HCOO]- 474.94275 180.8
[M+CH3COO]- 488.95840 191.5
[M+Na-2H]- 450.91922 185.8
[M]+ 429.94400 183.5
[M]- 429.94510 183.5
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.