CID 7920

3-methyl-2-pyrazolin-5-one

Structural Information

Molecular Formula
C4H6N2O
SMILES
CC1=NNC(=O)C1
InChI
InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7)
InChIKey
NHLAPJMCARJFOG-UHFFFAOYSA-N
Compound name
3-methyl-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1678
Patents

98.04801 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.055286 116.3
[M+Na]+ 121.03723 125.6
[M-H]- 97.040734 116.2
[M+NH4]+ 116.08183 138.2
[M+K]+ 137.01117 124.3
[M+H-H2O]+ 81.045270 110.4
[M+HCOO]- 143.04621 138.1
[M+CH3COO]- 157.06186 161.6
[M+Na-2H]- 119.02268 122.5
[M]+ 98.047461 113.9
[M]- 98.048559 113.9
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