CID 384070

Nsc673292

Structural Information

Molecular Formula
C22H22ClN3O5
SMILES
CN1C2=C(C=C(C(=C2)Cl)C(=O)CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5)OC1=O
InChI
InChI=1S/C22H22ClN3O5/c1-24-17-10-16(23)15(9-20(17)31-22(24)28)18(27)12-26-6-4-25(5-7-26)11-14-2-3-19-21(8-14)30-13-29-19/h2-3,8-10H,4-7,11-13H2,1H3
InChIKey
FOBSUYQVPNGGJB-UHFFFAOYSA-N
Compound name
6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.1248 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13208 205.2
[M+Na]+ 466.11402 214.6
[M-H]- 442.11752 215.0
[M+NH4]+ 461.15862 212.3
[M+K]+ 482.08796 211.9
[M+H-H2O]+ 426.12206 196.2
[M+HCOO]- 488.12300 213.0
[M+CH3COO]- 502.13865 214.2
[M+Na-2H]- 464.09947 202.3
[M]+ 443.12425 211.9
[M]- 443.12535 211.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.