CID 88975469

Tert-butyl 2-(4-formyl-1h-pyrazol-1-yl)acetate

Structural Information

Molecular Formula
C10H14N2O3
SMILES
CC(C)(C)OC(=O)CN1C=C(C=N1)C=O
InChI
InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)6-12-5-8(7-13)4-11-12/h4-5,7H,6H2,1-3H3
InChIKey
SJNAMOCXEOEILI-UHFFFAOYSA-N
Compound name
tert-butyl 2-(4-formylpyrazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

210.10045 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.107726 146.5
[M+Na]+ 233.089668 155.1
[M-H]- 209.093174 147.8
[M+NH4]+ 228.134273 164.7
[M+K]+ 249.063608 154.3
[M+H-H2O]+ 193.097710 140.0
[M+HCOO]- 255.098651 167.4
[M+CH3COO]- 269.114301 185.0
[M+Na-2H]- 231.075116 150.8
[M]+ 210.09990142 150.5
[M]- 210.10099858 150.5
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

patents stripe