CID 44441304

840504-40-7

Structural Information

Molecular Formula
C6H8N2O3
SMILES
COCC1=CC(=NN1)C(=O)O
InChI
InChI=1S/C6H8N2O3/c1-11-3-4-2-5(6(9)10)8-7-4/h2H,3H2,1H3,(H,7,8)(H,9,10)
InChIKey
UAJNGJPTGMEKLM-UHFFFAOYSA-N
Compound name
5-(methoxymethyl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

156.0535 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.060776 130.2
[M+Na]+ 179.042718 138.7
[M-H]- 155.046224 128.8
[M+NH4]+ 174.087323 148.8
[M+K]+ 195.016658 137.2
[M+H-H2O]+ 139.050760 123.8
[M+HCOO]- 201.051701 150.7
[M+CH3COO]- 215.067351 169.7
[M+Na-2H]- 177.028166 134.6
[M]+ 156.05295142 130.2
[M]- 156.05404858 130.2
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