CID 3046346

61984-02-9

Structural Information

Molecular Formula
C17H14Cl2N2O2
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OCCCl
InChI
InChI=1S/C17H14Cl2N2O2/c18-8-9-23-17-16(22)20-14-7-6-12(19)10-13(14)15(21-17)11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,20,22)
InChIKey
CAEFVIAJODGZGC-UHFFFAOYSA-N
Compound name
7-chloro-3-(2-chloroethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.04324 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05052 174.3
[M+Na]+ 371.03246 184.7
[M-H]- 347.03596 178.1
[M+NH4]+ 366.07706 186.4
[M+K]+ 387.00640 181.8
[M+H-H2O]+ 331.04050 165.6
[M+HCOO]- 393.04144 183.1
[M+CH3COO]- 407.05709 184.2
[M+Na-2H]- 369.01791 178.3
[M]+ 348.04269 174.8
[M]- 348.04379 174.8
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.