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]+ 303.206706 172.3
[M+Na]+ 325.188648 177.3
[M-H]- 301.192154 177.9
[M+NH4]+ 320.233253 183.8
[M+K]+ 341.162588 178.1
[M+H-H2O]+ 285.196690 163.3
[M+HCOO]- 347.197631 184.6
[M+CH3COO]- 361.213281 181.5
[M+Na-2H]- 323.174096 173.0
[M]+ 302.19888142 167.1
[M]- 302.19997858 167.1
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.