CID 25323871

3-[4-(2-carboxyethyl)-3,5-dimethyl-1h-pyrazol-1-yl]propanoic acid

Structural Information

Molecular Formula
C11H16N2O4
SMILES
CC1=C(C(=NN1CCC(=O)O)C)CCC(=O)O
InChI
InChI=1S/C11H16N2O4/c1-7-9(3-4-10(14)15)8(2)13(12-7)6-5-11(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
SAZRWEUPTPCRPX-UHFFFAOYSA-N
Compound name
3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.11101 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.118286 153.5
[M+Na]+ 263.100228 161.5
[M-H]- 239.103734 152.2
[M+NH4]+ 258.144833 169.1
[M+K]+ 279.074168 159.3
[M+H-H2O]+ 223.108270 146.9
[M+HCOO]- 285.109211 171.7
[M+CH3COO]- 299.124861 189.5
[M+Na-2H]- 261.085676 152.9
[M]+ 240.11046142 156.3
[M]- 240.11155858 156.3
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

No patent data available for this compound.