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]+ 287.21178 168.2
[M+Na]+ 309.19372 170.2
[M-H]- 285.19722 172.1
[M+NH4]+ 304.23832 180.6
[M+K]+ 325.16766 169.8
[M+H-H2O]+ 269.20176 159.0
[M+HCOO]- 331.20270 180.3
[M+CH3COO]- 345.21835 176.3
[M+Na-2H]- 307.17917 169.3
[M]+ 286.20395 159.3
[M]- 286.20505 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.