CID 11513733

Pyrazolone

Structural Information

Molecular Formula
C3H2N2O
SMILES
C1=CN=NC1=O
InChI
InChI=1S/C3H2N2O/c6-3-1-2-4-5-3/h1-2H
InChIKey
JEXVQSWXXUJEMA-UHFFFAOYSA-N
Compound name
pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

346
References

89742
Patents

82.016716 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 83.023992 108.8
[M+Na]+ 105.00593 119.0
[M-H]- 81.009440 110.3
[M+NH4]+ 100.05054 131.8
[M+K]+ 120.97987 118.8
[M+H-H2O]+ 65.013976 102.6
[M+HCOO]- 127.01492 133.9
[M+CH3COO]- 141.03057 159.9
[M+Na-2H]- 102.99138 117.9
[M]+ 82.016167 109.0
[M]- 82.017265 109.0
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