CID 643160

1-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H6N2O2
SMILES
CN1C=C(C=N1)C(=O)O
InChI
InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKey
UPPPWUOZCSMDTR-UHFFFAOYSA-N
Compound name
1-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1804
Patents

126.04293 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.050206 122.0
[M+Na]+ 149.032148 131.5
[M-H]- 125.035654 122.2
[M+NH4]+ 144.076753 142.7
[M+K]+ 165.006088 130.7
[M+H-H2O]+ 109.040190 115.8
[M+HCOO]- 171.041131 144.1
[M+CH3COO]- 185.056781 167.2
[M+Na-2H]- 147.017596 127.5
[M]+ 126.04238142 122.1
[M]- 126.04347858 122.1
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