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]+ 225.12337 149.1
[M+Na]+ 247.10531 158.3
[M-H]- 223.10881 150.7
[M+NH4]+ 242.14991 167.1
[M+K]+ 263.07925 157.3
[M+H-H2O]+ 207.11335 142.4
[M+HCOO]- 269.11429 170.2
[M+CH3COO]- 283.12994 191.7
[M+Na-2H]- 245.09076 149.5
[M]+ 224.11554 154.2
[M]- 224.11664 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.