CID 41720

56071-17-1

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]+ 289.191056 167.9
[M+Na]+ 311.172998 173.3
[M-H]- 287.176504 173.7
[M+NH4]+ 306.217603 180.0
[M+K]+ 327.146938 174.4
[M+H-H2O]+ 271.181040 159.1
[M+HCOO]- 333.181981 180.5
[M+CH3COO]- 347.197631 177.5
[M+Na-2H]- 309.158446 169.1
[M]+ 288.18323142 162.4
[M]- 288.18432858 162.4
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.