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]+ 208.16959 149.5
[M+Na]+ 230.15153 158.1
[M+NH4]+ 225.19613 158.3
[M+K]+ 246.12547 155.0
[M-H]- 206.15503 151.4
[M+Na-2H]- 228.13698 151.6
[M]+ 207.16176 150.9
[M]- 207.16286 150.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

Patent stripe

No patent data available for this compound.