CID 137903

5,5-dimethyl-3-pyrrolidino-2-cyclohexen-1-one

Structural Information

Molecular Formula
C12H19NO
SMILES
CC1(CC(=CC(=O)C1)N2CCCC2)C
InChI
InChI=1S/C12H19NO/c1-12(2)8-10(7-11(14)9-12)13-5-3-4-6-13/h7H,3-6,8-9H2,1-2H3
InChIKey
QUHBLBSKTJUBLZ-UHFFFAOYSA-N
Compound name
5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

193.14667 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.153946 144.5
[M+Na]+ 216.135888 150.9
[M-H]- 192.139394 149.4
[M+NH4]+ 211.180493 166.4
[M+K]+ 232.109828 148.6
[M+H-H2O]+ 176.143930 138.1
[M+HCOO]- 238.144871 163.7
[M+CH3COO]- 252.160521 182.9
[M+Na-2H]- 214.121336 146.8
[M]+ 193.14612142 140.2
[M]- 193.14721858 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe