CID 10290752

1-methyl-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula
C4H6N2O
SMILES
CN1C(=O)CC=N1
InChI
InChI=1S/C4H6N2O/c1-6-4(7)2-3-5-6/h3H,2H2,1H3
InChIKey
NNZXDXMEXBYSRF-UHFFFAOYSA-N
Compound name
2-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

465
Patents

98.04801 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.055286 115.2
[M+Na]+ 121.037228 124.9
[M-H]- 97.040734 116.5
[M+NH4]+ 116.081833 137.8
[M+K]+ 137.011168 124.6
[M+H-H2O]+ 81.045270 109.0
[M+HCOO]- 143.046211 138.5
[M+CH3COO]- 157.061861 164.3
[M+Na-2H]- 119.022676 122.0
[M]+ 98.04746142 114.7
[M]- 98.04855858 114.7
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