CID 43025

2-benzoxazolinone, 3-methyl-6-(3-(4-methyl-1-piperazinyl)propionyl)-, dihydrochloride

Structural Information

Molecular Formula
C16H21N3O3
SMILES
CN1CCN(CC1)CCC(=O)C2=CC3=C(C=C2)N(C(=O)O3)C
InChI
InChI=1S/C16H21N3O3/c1-17-7-9-19(10-8-17)6-5-14(20)12-3-4-13-15(11-12)22-16(21)18(13)2/h3-4,11H,5-10H2,1-2H3
InChIKey
KETHBORJDFWNBS-UHFFFAOYSA-N
Compound name
3-methyl-6-[3-(4-methylpiperazin-1-yl)propanoyl]-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1583 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16558 171.1
[M+Na]+ 326.14752 179.9
[M-H]- 302.15102 175.5
[M+NH4]+ 321.19212 183.7
[M+K]+ 342.12146 176.7
[M+H-H2O]+ 286.15556 161.8
[M+HCOO]- 348.15650 187.4
[M+CH3COO]- 362.17215 204.8
[M+Na-2H]- 324.13297 172.6
[M]+ 303.15775 173.5
[M]- 303.15885 173.5
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.