CID 84106755

1784224-56-1

Structural Information

Molecular Formula
C7H8N2O3
SMILES
C1=CN(N=C1C=O)CCC(=O)O
InChI
InChI=1S/C7H8N2O3/c10-5-6-1-3-9(8-6)4-2-7(11)12/h1,3,5H,2,4H2,(H,11,12)
InChIKey
WWPVOTSMTUONHB-UHFFFAOYSA-N
Compound name
3-(3-formylpyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.0535 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.060776 132.7
[M+Na]+ 191.042718 141.5
[M-H]- 167.046224 132.6
[M+NH4]+ 186.087323 151.6
[M+K]+ 207.016658 140.1
[M+H-H2O]+ 151.050760 126.0
[M+HCOO]- 213.051701 154.6
[M+CH3COO]- 227.067351 174.4
[M+Na-2H]- 189.028166 137.2
[M]+ 168.05295142 134.4
[M]- 168.05404858 134.4
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.