CID 70889951

5-iodo-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C4H3IN2O2
SMILES
C1=C(NN=C1C(=O)O)I
InChI
InChI=1S/C4H3IN2O2/c5-3-1-2(4(8)9)6-7-3/h1H,(H,6,7)(H,8,9)
InChIKey
XNXDMKMSBMCCCK-UHFFFAOYSA-N
Compound name
5-iodo-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

237.92392 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.93120 130.7
[M+Na]+ 260.91314 132.8
[M-H]- 236.91664 122.9
[M+NH4]+ 255.95774 145.4
[M+K]+ 276.88708 136.7
[M+H-H2O]+ 220.92118 121.2
[M+HCOO]- 282.92212 146.5
[M+CH3COO]- 296.93777 173.9
[M+Na-2H]- 258.89859 123.7
[M]+ 237.92337 126.3
[M]- 237.92447 126.3
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.