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 150.3
[M+Na]+ 230.15153 157.2
[M-H]- 206.15503 154.6
[M+NH4]+ 225.19613 174.0
[M+K]+ 246.12547 154.1
[M+H-H2O]+ 190.15957 145.3
[M+HCOO]- 252.16051 173.2
[M+CH3COO]- 266.17616 191.3
[M+Na-2H]- 228.13698 151.1
[M]+ 207.16176 150.1
[M]- 207.16286 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.