CID 62319187

5-chloro-3-(methoxymethyl)-1-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H9ClN2O3
SMILES
CN1C(=C(C(=N1)COC)C(=O)O)Cl
InChI
InChI=1S/C7H9ClN2O3/c1-10-6(8)5(7(11)12)4(9-10)3-13-2/h3H2,1-2H3,(H,11,12)
InChIKey
FBCMVYYLJMOXLG-UHFFFAOYSA-N
Compound name
5-chloro-3-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.03017 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.03745 138.4
[M+Na]+ 227.01939 149.4
[M-H]- 203.02289 138.9
[M+NH4]+ 222.06399 157.3
[M+K]+ 242.99333 146.6
[M+H-H2O]+ 187.02743 132.8
[M+HCOO]- 249.02837 155.4
[M+CH3COO]- 263.04402 181.5
[M+Na-2H]- 225.00484 141.1
[M]+ 204.02962 143.2
[M]- 204.03072 143.2
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.