CID 57068

96401-70-6

Structural Information

Molecular Formula
C17H24N2O2
SMILES
CC1=CC2=C(C=C1)OCCC(C2=O)CN3CCN(CC3)C
InChI
InChI=1S/C17H24N2O2/c1-13-3-4-16-15(11-13)17(20)14(5-10-21-16)12-19-8-6-18(2)7-9-19/h3-4,11,14H,5-10,12H2,1-2H3
InChIKey
AGJOVUCMSBBLLX-UHFFFAOYSA-N
Compound name
7-methyl-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

288.18378 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.19106 167.7
[M+Na]+ 311.17300 172.2
[M-H]- 287.17650 173.2
[M+NH4]+ 306.21760 179.5
[M+K]+ 327.14694 173.2
[M+H-H2O]+ 271.18104 158.7
[M+HCOO]- 333.18198 180.4
[M+CH3COO]- 347.19763 177.0
[M+Na-2H]- 309.15845 169.7
[M]+ 288.18323 161.8
[M]- 288.18433 161.8
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.