CID 437719

1-methylpyrazolidin-3-one

Structural Information

Molecular Formula
C4H8N2O
SMILES
CN1CCC(=O)N1
InChI
InChI=1S/C4H8N2O/c1-6-3-2-4(7)5-6/h2-3H2,1H3,(H,5,7)
InChIKey
JKZWEWZMYSBQME-UHFFFAOYSA-N
Compound name
1-methylpyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

280
Patents

100.06366 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.070936 118.7
[M+Na]+ 123.052878 126.8
[M-H]- 99.056384 118.2
[M+NH4]+ 118.097483 140.3
[M+K]+ 139.026818 125.8
[M+H-H2O]+ 83.060920 112.6
[M+HCOO]- 145.061861 138.9
[M+CH3COO]- 159.077511 162.0
[M+Na-2H]- 121.038326 123.8
[M]+ 100.06311142 114.8
[M]- 100.06420858 114.8
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