CID 16781597

1-(2-hydroxyethyl)-3,5-dimethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CC1=C(C(=NN1CCO)C)C(=O)O
InChI
InChI=1S/C8H12N2O3/c1-5-7(8(12)13)6(2)10(9-5)3-4-11/h11H,3-4H2,1-2H3,(H,12,13)
InChIKey
GINULFSZEWKUIA-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

184.0848 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.09208 138.5
[M+Na]+ 207.07402 148.0
[M-H]- 183.07752 137.7
[M+NH4]+ 202.11862 156.7
[M+K]+ 223.04796 146.0
[M+H-H2O]+ 167.08206 132.5
[M+HCOO]- 229.08300 158.3
[M+CH3COO]- 243.09865 178.2
[M+Na-2H]- 205.05947 140.6
[M]+ 184.08425 140.1
[M]- 184.08535 140.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe