CID 61670923

Propan-2-yl 2-(4-formyl-3,5-dimethyl-1h-pyrazol-1-yl)acetate

Structural Information

Molecular Formula
C11H16N2O3
SMILES
CC1=C(C(=NN1CC(=O)OC(C)C)C)C=O
InChI
InChI=1S/C11H16N2O3/c1-7(2)16-11(15)5-13-9(4)10(6-14)8(3)12-13/h6-7H,5H2,1-4H3
InChIKey
COQPMFDTWRVXOK-UHFFFAOYSA-N
Compound name
propan-2-yl 2-(4-formyl-3,5-dimethylpyrazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.11609 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.123366 149.1
[M+Na]+ 247.105308 158.3
[M-H]- 223.108814 150.7
[M+NH4]+ 242.149913 167.1
[M+K]+ 263.079248 157.3
[M+H-H2O]+ 207.113350 142.4
[M+HCOO]- 269.114291 170.2
[M+CH3COO]- 283.129941 191.7
[M+Na-2H]- 245.090756 149.5
[M]+ 224.11554142 154.2
[M]- 224.11663858 154.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.