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]+ 241.11829 153.5
[M+Na]+ 263.10023 161.5
[M-H]- 239.10373 152.2
[M+NH4]+ 258.14483 169.1
[M+K]+ 279.07417 159.3
[M+H-H2O]+ 223.10827 146.9
[M+HCOO]- 285.10921 171.7
[M+CH3COO]- 299.12486 189.5
[M+Na-2H]- 261.08568 152.9
[M]+ 240.11046 156.3
[M]- 240.11156 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.