CID 39330

42882-42-8

Structural Information

Molecular Formula
C18H26N2O
SMILES
CN1CCN(CC1)CC(=O)C2=CC3=C(CCCCC3)C=C2
InChI
InChI=1S/C18H26N2O/c1-19-9-11-20(12-10-19)14-18(21)17-8-7-15-5-3-2-4-6-16(15)13-17/h7-8,13H,2-6,9-12,14H2,1H3
InChIKey
GHYKKZXKRHUOFG-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.2045 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.211776 168.2
[M+Na]+ 309.193718 170.2
[M-H]- 285.197224 172.1
[M+NH4]+ 304.238323 180.6
[M+K]+ 325.167658 169.8
[M+H-H2O]+ 269.201760 159.0
[M+HCOO]- 331.202701 180.3
[M+CH3COO]- 345.218351 176.3
[M+Na-2H]- 307.179166 169.3
[M]+ 286.20395142 159.3
[M]- 286.20504858 159.3
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.