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]+ 211.10773 146.5
[M+Na]+ 233.08967 155.1
[M-H]- 209.09317 147.8
[M+NH4]+ 228.13427 164.7
[M+K]+ 249.06361 154.3
[M+H-H2O]+ 193.09771 140.0
[M+HCOO]- 255.09865 167.4
[M+CH3COO]- 269.11430 185.0
[M+Na-2H]- 231.07512 150.8
[M]+ 210.09990 150.5
[M]- 210.10100 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