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]+ 238.931196 130.7
[M+Na]+ 260.913138 132.8
[M-H]- 236.916644 122.9
[M+NH4]+ 255.957743 145.4
[M+K]+ 276.887078 136.7
[M+H-H2O]+ 220.921180 121.2
[M+HCOO]- 282.922121 146.5
[M+CH3COO]- 296.937771 173.9
[M+Na-2H]- 258.898586 123.7
[M]+ 237.92337142 126.3
[M]- 237.92446858 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

patents stripe