CID 565593

1-(1h-pyrazol-4-yl)-ethanone

Structural Information

Molecular Formula
C5H6N2O
SMILES
CC(=O)C1=CNN=C1
InChI
InChI=1S/C5H6N2O/c1-4(8)5-2-6-7-3-5/h2-3H,1H3,(H,6,7)
InChIKey
SSGVCJCDGSZFJI-UHFFFAOYSA-N
Compound name
1-(1H-pyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

389
Patents

110.04801 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.05529 119.6
[M+Na]+ 133.03723 128.2
[M-H]- 109.04073 119.4
[M+NH4]+ 128.08183 140.7
[M+K]+ 149.01117 127.0
[M+H-H2O]+ 93.045270 113.2
[M+HCOO]- 155.04621 141.5
[M+CH3COO]- 169.06186 164.0
[M+Na-2H]- 131.02268 125.8
[M]+ 110.04746 117.9
[M]- 110.04856 117.9
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

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