CID 41720

1-benzoxepin-5(2h)-one, 3,4-dihydro-7,8-dimethyl-4-(4-methyl-1-piperazinyl)-, dihydrochloride

Structural Information

Molecular Formula
C17H24N2O2
SMILES
CC1=CC2=C(C=C1C)OCCC(C2=O)N3CCN(CC3)C
InChI
InChI=1S/C17H24N2O2/c1-12-10-14-16(11-13(12)2)21-9-4-15(17(14)20)19-7-5-18(3)6-8-19/h10-11,15H,4-9H2,1-3H3
InChIKey
JLKADGNVVJDYOV-UHFFFAOYSA-N
Compound name
7,8-dimethyl-4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.18378 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.19106 172.5
[M+Na]+ 311.17300 183.7
[M+NH4]+ 306.21760 179.5
[M+K]+ 327.14694 178.2
[M-H]- 287.17650 176.6
[M+Na-2H]- 309.15845 176.1
[M]+ 288.18323 175.3
[M]- 288.18433 175.3
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.