CID 3021237

3-methyl-2-(1-piperazinylmethyl)-3,4,5,6-tetrahydro-1(2h)-pentalenone hydrochloride

Structural Information

Molecular Formula
C14H22N2O
SMILES
CC1C(C(=O)C2=C1CCC2)CN3CCNCC3
InChI
InChI=1S/C14H22N2O/c1-10-11-3-2-4-12(11)14(17)13(10)9-16-7-5-15-6-8-16/h10,13,15H,2-9H2,1H3
InChIKey
PKZJTLGWDYKIKP-UHFFFAOYSA-N
Compound name
3-methyl-2-(piperazin-1-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.17322 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.18050 158.5
[M+Na]+ 257.16244 163.8
[M-H]- 233.16594 161.2
[M+NH4]+ 252.20704 177.5
[M+K]+ 273.13638 159.5
[M+H-H2O]+ 217.17048 151.1
[M+HCOO]- 279.17142 173.3
[M+CH3COO]- 293.18707 168.8
[M+Na-2H]- 255.14789 156.2
[M]+ 234.17267 151.9
[M]- 234.17377 151.9
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.