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 194.2
[M+Na]+ 423.10822 202.8
[M-H]- 399.11172 203.1
[M+NH4]+ 418.15282 204.1
[M+K]+ 439.08216 202.2
[M+H-H2O]+ 383.11626 184.5
[M+HCOO]- 445.11720 203.9
[M+CH3COO]- 459.13285 203.3
[M+Na-2H]- 421.09367 195.1
[M]+ 400.11845 194.7
[M]- 400.11955 194.7
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.