CID 351317

1h-pyrazol-3-ol

Structural Information

Molecular Formula
C3H4N2O
SMILES
C1=CNNC1=O
InChI
InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6)
InChIKey
XBYRMPXUBGMOJC-UHFFFAOYSA-N
Compound name
1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

59440
Patents

84.032364 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.039640 111.3
[M+Na]+ 107.02158 120.6
[M-H]- 83.025088 109.9
[M+NH4]+ 102.06619 132.8
[M+K]+ 122.99552 118.4
[M+H-H2O]+ 67.029624 105.4
[M+HCOO]- 129.03056 133.3
[M+CH3COO]- 143.04622 154.6
[M+Na-2H]- 105.00703 119.2
[M]+ 84.031815 107.7
[M]- 84.032913 107.7
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