CID 11414069

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
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

literature stripe

Patent stripe

patents stripe