CID 391463

Nsc690668

Structural Information

Molecular Formula
C20H21N3O3
SMILES
C1CN(CCN1CC2=CC=CC=C2)CC(=O)C3=CC4=C(C=C3)NC(=O)O4
InChI
InChI=1S/C20H21N3O3/c24-18(16-6-7-17-19(12-16)26-20(25)21-17)14-23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,21,25)
InChIKey
PPIWMIWZXVTXOK-UHFFFAOYSA-N
Compound name
6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1583 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16558 182.6
[M+Na]+ 374.14752 189.3
[M-H]- 350.15102 188.3
[M+NH4]+ 369.19212 191.4
[M+K]+ 390.12146 183.9
[M+H-H2O]+ 334.15556 171.7
[M+HCOO]- 396.15650 197.2
[M+CH3COO]- 410.17215 191.5
[M+Na-2H]- 372.13297 184.4
[M]+ 351.15775 181.3
[M]- 351.15885 181.3
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.