CID 3021235

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

Structural Information

Molecular Formula
C14H21NO2
SMILES
CC1C(C(=O)C2=C1CCC2)CN3CCOCC3
InChI
InChI=1S/C14H21NO2/c1-10-11-3-2-4-12(11)14(16)13(10)9-15-5-7-17-8-6-15/h10,13H,2-9H2,1H3
InChIKey
LTXKYXHNNUQQIF-UHFFFAOYSA-N
Compound name
3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.15723 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.164506 155.9
[M+Na]+ 258.146448 161.7
[M-H]- 234.149954 162.0
[M+NH4]+ 253.191053 175.6
[M+K]+ 274.120388 159.7
[M+H-H2O]+ 218.154490 149.8
[M+HCOO]- 280.155431 172.8
[M+CH3COO]- 294.171081 167.6
[M+Na-2H]- 256.131896 155.2
[M]+ 235.15668142 152.6
[M]- 235.15777858 152.6
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.