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]+ 236.16451 155.9
[M+Na]+ 258.14645 161.7
[M-H]- 234.14995 162.0
[M+NH4]+ 253.19105 175.6
[M+K]+ 274.12039 159.7
[M+H-H2O]+ 218.15449 149.8
[M+HCOO]- 280.15543 172.8
[M+CH3COO]- 294.17108 167.6
[M+Na-2H]- 256.13190 155.2
[M]+ 235.15668 152.6
[M]- 235.15778 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.