CID 132749

146033-02-5

Structural Information

Molecular Formula
C22H19ClN4O3
SMILES
C1C2=CC=CC=C2OC3=C(N1C(=O)NNC(=O)CCC4=CC=NC=C4)C=C(C=C3)Cl
InChI
InChI=1S/C22H19ClN4O3/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)30-20)22(29)26-25-21(28)8-5-15-9-11-24-12-10-15/h1-4,6-7,9-13H,5,8,14H2,(H,25,28)(H,26,29)
InChIKey
XDJPQOUDGROSEU-UHFFFAOYSA-N
Compound name
3-chloro-N'-(3-pyridin-4-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

48
References

8
Patents

422.11456 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12184 201.4
[M+Na]+ 445.10378 213.5
[M+NH4]+ 440.14838 207.2
[M+K]+ 461.07772 206.9
[M-H]- 421.10728 206.5
[M+Na-2H]- 443.08923 206.9
[M]+ 422.11401 204.8
[M]- 422.11511 204.8
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

patents stripe