CID 3021231

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

Structural Information

Molecular Formula
C13H21NO
SMILES
CCCNCC1C(C2=C(C1=O)CCC2)C
InChI
InChI=1S/C13H21NO/c1-3-7-14-8-12-9(2)10-5-4-6-11(10)13(12)15/h9,12,14H,3-8H2,1-2H3
InChIKey
IAOCCFWQELSIEP-UHFFFAOYSA-N
Compound name
3-methyl-2-(propylaminomethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.16231 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.169586 150.3
[M+Na]+ 230.151528 157.2
[M-H]- 206.155034 154.6
[M+NH4]+ 225.196133 174.0
[M+K]+ 246.125468 154.1
[M+H-H2O]+ 190.159570 145.3
[M+HCOO]- 252.160511 173.2
[M+CH3COO]- 266.176161 191.3
[M+Na-2H]- 228.136976 151.1
[M]+ 207.16176142 150.1
[M]- 207.16285858 150.1
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.