CID 218636

Brn 0768027

Structural Information

Molecular Formula
C22H23ClN2O4
SMILES
CC1(OCC(O1)COC2C(=O)N(C3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4)C)C
InChI
InChI=1S/C22H23ClN2O4/c1-22(2)28-13-16(29-22)12-27-20-21(26)25(3)18-10-9-15(23)11-17(18)19(24-20)14-7-5-4-6-8-14/h4-11,16,20H,12-13H2,1-3H3
InChIKey
JUMFEAXDHKDELJ-UHFFFAOYSA-N
Compound name
7-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.13464 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14192 199.9
[M+Na]+ 437.12386 213.3
[M+NH4]+ 432.16846 207.3
[M+K]+ 453.09780 207.1
[M-H]- 413.12736 206.4
[M+Na-2H]- 435.10931 205.6
[M]+ 414.13409 204.3
[M]- 414.13519 204.3
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.