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

20
Patents

251.93958 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.94686 132.5
[M+Na]+ 274.92880 135.5
[M-H]- 250.93230 126.3
[M+NH4]+ 269.97340 147.7
[M+K]+ 290.90274 140.1
[M+H-H2O]+ 234.93684 123.0
[M+HCOO]- 296.93778 149.4
[M+CH3COO]- 310.95343 180.3
[M+Na-2H]- 272.91425 125.1
[M]+ 251.93903 130.7
[M]- 251.94013 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