CID 107169

3-methylpiperidin-2-one

Structural Information

Molecular Formula
C6H11NO
SMILES
CC1CCCNC1=O
InChI
InChI=1S/C6H11NO/c1-5-3-2-4-7-6(5)8/h5H,2-4H2,1H3,(H,7,8)
InChIKey
PHGAOXNFCZKFTR-UHFFFAOYSA-N
Compound name
3-methylpiperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

559
Patents

113.08406 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.09134 122.8
[M+Na]+ 136.07328 129.2
[M-H]- 112.07678 123.3
[M+NH4]+ 131.11788 143.5
[M+K]+ 152.04722 127.7
[M+H-H2O]+ 96.081320 117.4
[M+HCOO]- 158.08226 141.6
[M+CH3COO]- 172.09791 165.5
[M+Na-2H]- 134.05873 128.5
[M]+ 113.08351 117.1
[M]- 113.08461 117.1
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