CID 23093781

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

Structural Information

Molecular Formula
C5H5IN2O2
SMILES
CN1C(=C(C=N1)C(=O)O)I
InChI
InChI=1S/C5H5IN2O2/c1-8-4(6)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)
InChIKey
YQONFGNSPOSWEI-UHFFFAOYSA-N
Compound name
5-iodo-1-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

251.93958 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.946856 132.5
[M+Na]+ 274.928798 135.5
[M-H]- 250.932304 126.3
[M+NH4]+ 269.973403 147.7
[M+K]+ 290.902738 140.1
[M+H-H2O]+ 234.936840 123.0
[M+HCOO]- 296.937781 149.4
[M+CH3COO]- 310.953431 180.3
[M+Na-2H]- 272.914246 125.1
[M]+ 251.93903142 130.7
[M]- 251.94012858 130.7
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