CID 57080

96401-80-8

Structural Information

Molecular Formula
C18H26N2O2
SMILES
CC1=CC2=C(C=C1C)OCCC(C2=O)CN3CCN(CC3)C
InChI
InChI=1S/C18H26N2O2/c1-13-10-16-17(11-14(13)2)22-9-4-15(18(16)21)12-20-7-5-19(3)6-8-20/h10-11,15H,4-9,12H2,1-3H3
InChIKey
LYLIGWIZWQXYQH-UHFFFAOYSA-N
Compound name
7,8-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.19943 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.20671 176.8
[M+Na]+ 325.18865 187.8
[M+NH4]+ 320.23325 183.6
[M+K]+ 341.16259 182.1
[M-H]- 301.19215 180.9
[M+Na-2H]- 323.17410 180.2
[M]+ 302.19888 179.5
[M]- 302.19998 179.5
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.