CID 121553244

1-(2,2-diethoxyethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H16N2O4
SMILES
CCOC(CN1C=C(C=N1)C(=O)O)OCC
InChI
InChI=1S/C10H16N2O4/c1-3-15-9(16-4-2)7-12-6-8(5-11-12)10(13)14/h5-6,9H,3-4,7H2,1-2H3,(H,13,14)
InChIKey
IZGTZXQRQNHNFW-UHFFFAOYSA-N
Compound name
1-(2,2-diethoxyethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.11101 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.118286 150.4
[M+Na]+ 251.100228 157.1
[M-H]- 227.103734 149.9
[M+NH4]+ 246.144833 166.7
[M+K]+ 267.074168 156.6
[M+H-H2O]+ 211.108270 143.0
[M+HCOO]- 273.109211 170.3
[M+CH3COO]- 287.124861 187.2
[M+Na-2H]- 249.085676 152.2
[M]+ 228.11046142 154.6
[M]- 228.11155858 154.6
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