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]+ 289.191056 167.7
[M+Na]+ 311.172998 172.2
[M-H]- 287.176504 173.2
[M+NH4]+ 306.217603 179.5
[M+K]+ 327.146938 173.2
[M+H-H2O]+ 271.181040 158.7
[M+HCOO]- 333.181981 180.4
[M+CH3COO]- 347.197631 177.0
[M+Na-2H]- 309.158446 169.7
[M]+ 288.18323142 161.8
[M]- 288.18432858 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.