CID 549278

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

Structural Information

Molecular Formula
C5H6N2O
SMILES
CC(=O)N1C=CC=N1
InChI
InChI=1S/C5H6N2O/c1-5(8)7-4-2-3-6-7/h2-4H,1H3
InChIKey
PGFTUYZICNEFJQ-UHFFFAOYSA-N
Compound name
1-pyrazol-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

314
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 118.8
[M+Na]+ 133.03723 128.0
[M-H]- 109.04073 120.1
[M+NH4]+ 128.08183 140.7
[M+K]+ 149.01117 127.7
[M+H-H2O]+ 93.045270 112.3
[M+HCOO]- 155.04621 142.3
[M+CH3COO]- 169.06186 166.1
[M+Na-2H]- 131.02268 125.5
[M]+ 110.04746 119.0
[M]- 110.04856 119.0
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