CID 218656

Brn 0766149

Structural Information

Molecular Formula
C21H21ClN2O4
SMILES
CC1(OCC(O1)COC2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4)C
InChI
InChI=1S/C21H21ClN2O4/c1-21(2)27-12-15(28-21)11-26-20-19(25)23-17-9-8-14(22)10-16(17)18(24-20)13-6-4-3-5-7-13/h3-10,15,20H,11-12H2,1-2H3,(H,23,25)
InChIKey
ZQDXWYQEGBMDCN-UHFFFAOYSA-N
Compound name
7-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.119 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12628 196.0
[M+Na]+ 423.10822 208.7
[M+NH4]+ 418.15282 203.2
[M+K]+ 439.08216 202.8
[M-H]- 399.11172 201.9
[M+Na-2H]- 421.09367 201.6
[M]+ 400.11845 200.0
[M]- 400.11955 200.0
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.