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]+ 229.11829 150.4
[M+Na]+ 251.10023 157.1
[M-H]- 227.10373 149.9
[M+NH4]+ 246.14483 166.7
[M+K]+ 267.07417 156.6
[M+H-H2O]+ 211.10827 143.0
[M+HCOO]- 273.10921 170.3
[M+CH3COO]- 287.12486 187.2
[M+Na-2H]- 249.08568 152.2
[M]+ 228.11046 154.6
[M]- 228.11156 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