CID 11423563

1-methyl-1h-pyrazol-3(2h)-one

Structural Information

Molecular Formula
C4H6N2O
SMILES
CN1C=CC(=O)N1
InChI
InChI=1S/C4H6N2O/c1-6-3-2-4(7)5-6/h2-3H,1H3,(H,5,7)
InChIKey
WIISOYLZJJYTHT-UHFFFAOYSA-N
Compound name
2-methyl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

562
Patents

98.04801 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.055286 116.0
[M+Na]+ 121.03723 127.8
[M+NH4]+ 116.08183 123.8
[M+K]+ 137.01117 124.6
[M-H]- 97.040734 115.6
[M+Na-2H]- 119.02268 121.7
[M]+ 98.047461 117.3
[M]- 98.048559 117.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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