CID 41699

Brn 0713348

Structural Information

Molecular Formula
C18H16Cl2N2O4
SMILES
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OCC(CO)O)Cl
InChI
InChI=1S/C18H16Cl2N2O4/c19-10-5-6-15-13(7-10)16(12-3-1-2-4-14(12)20)22-18(17(25)21-15)26-9-11(24)8-23/h1-7,11,18,23-24H,8-9H2,(H,21,25)
InChIKey
RUZTZHORWNXEDM-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-chlorophenyl)-3-(2,3-dihydroxypropoxy)-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.0487 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.05598 182.1
[M+Na]+ 417.03792 191.4
[M-H]- 393.04142 184.0
[M+NH4]+ 412.08252 191.3
[M+K]+ 433.01186 189.7
[M+H-H2O]+ 377.04596 174.2
[M+HCOO]- 439.04690 187.5
[M+CH3COO]- 453.06255 190.5
[M+Na-2H]- 415.02337 183.7
[M]+ 394.04815 182.3
[M]- 394.04925 182.3
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.