CID 24691719

2-(1-methyl-1h-pyrazol-4-yl)-2-oxoacetic acid

Structural Information

Molecular Formula
C6H6N2O3
SMILES
CN1C=C(C=N1)C(=O)C(=O)O
InChI
InChI=1S/C6H6N2O3/c1-8-3-4(2-7-8)5(9)6(10)11/h2-3H,1H3,(H,10,11)
InChIKey
AIURWSUYOAFKMN-UHFFFAOYSA-N
Compound name
2-(1-methylpyrazol-4-yl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

154.03784 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.045116 128.2
[M+Na]+ 177.027058 137.2
[M-H]- 153.030564 128.5
[M+NH4]+ 172.071663 147.6
[M+K]+ 193.000998 136.5
[M+H-H2O]+ 137.035100 121.9
[M+HCOO]- 199.036041 149.5
[M+CH3COO]- 213.051691 172.3
[M+Na-2H]- 175.012506 132.1
[M]+ 154.03729142 128.9
[M]- 154.03838858 128.9
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