CID 102848

3-methylpyrrolidin-2-one

Structural Information

Molecular Formula
C5H9NO
SMILES
CC1CCNC1=O
InChI
InChI=1S/C5H9NO/c1-4-2-3-6-5(4)7/h4H,2-3H2,1H3,(H,6,7)
InChIKey
AOCWQPKHSMJWPL-UHFFFAOYSA-N
Compound name
3-methylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1393
Patents

99.06841 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.075686 118.6
[M+Na]+ 122.057628 126.4
[M-H]- 98.061134 119.5
[M+NH4]+ 117.102233 141.7
[M+K]+ 138.031568 125.2
[M+H-H2O]+ 82.065670 113.5
[M+HCOO]- 144.066611 139.9
[M+CH3COO]- 158.082261 162.2
[M+Na-2H]- 120.043076 123.4
[M]+ 99.06786142 114.6
[M]- 99.06895858 114.6
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