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 198.2
[M+Na]+ 437.12386 207.7
[M-H]- 413.12736 208.5
[M+NH4]+ 432.16846 208.6
[M+K]+ 453.09780 207.7
[M+H-H2O]+ 397.13190 188.3
[M+HCOO]- 459.13284 209.0
[M+CH3COO]- 473.14849 207.9
[M+Na-2H]- 435.10931 198.3
[M]+ 414.13409 201.1
[M]- 414.13519 201.1
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.