CID 54593338

2-(4-formyl-1h-pyrazol-1-yl)ethyl acetate

Structural Information

Molecular Formula
C8H10N2O3
SMILES
CC(=O)OCCN1C=C(C=N1)C=O
InChI
InChI=1S/C8H10N2O3/c1-7(12)13-3-2-10-5-8(6-11)4-9-10/h4-6H,2-3H2,1H3
InChIKey
GJNWFGFRZMKZAQ-UHFFFAOYSA-N
Compound name
2-(4-formylpyrazol-1-yl)ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.06914 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.07642 136.7
[M+Na]+ 205.05836 145.6
[M-H]- 181.06186 137.9
[M+NH4]+ 200.10296 155.8
[M+K]+ 221.03230 144.8
[M+H-H2O]+ 165.06640 129.6
[M+HCOO]- 227.06734 159.8
[M+CH3COO]- 241.08299 179.4
[M+Na-2H]- 203.04381 141.1
[M]+ 182.06859 140.5
[M]- 182.06969 140.5
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

No patent data available for this compound.