CID 9898809

1h-pyrazole-1-carboxylate

Structural Information

Molecular Formula
C4H4N2O2
SMILES
C1=CN(N=C1)C(=O)O
InChI
InChI=1S/C4H4N2O2/c7-4(8)6-3-1-2-5-6/h1-3H,(H,7,8)
InChIKey
WHYQCQRHPQBZHM-UHFFFAOYSA-N
Compound name
pyrazole-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

3274
Patents

112.027275 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.034551 118.1
[M+Na]+ 135.016493 127.1
[M-H]- 111.019999 118.1
[M+NH4]+ 130.061098 139.1
[M+K]+ 150.990433 126.6
[M+H-H2O]+ 95.024535 111.7
[M+HCOO]- 157.025476 140.5
[M+CH3COO]- 171.041126 162.4
[M+Na-2H]- 133.001941 124.8
[M]+ 112.02672642 117.4
[M]- 112.02782358 117.4
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