CID 122169310

2-(4-iodo-3-methyl-1h-pyrazol-1-yl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C8H11IN2O2
SMILES
CC1=NN(C=C1I)C(C)(C)C(=O)O
InChI
InChI=1S/C8H11IN2O2/c1-5-6(9)4-11(10-5)8(2,3)7(12)13/h4H,1-3H3,(H,12,13)
InChIKey
SERPQHHOYOMLHR-UHFFFAOYSA-N
Compound name
2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.98654 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.99382 147.6
[M+Na]+ 316.97576 149.8
[M-H]- 292.97926 141.3
[M+NH4]+ 312.02036 161.4
[M+K]+ 332.94970 154.1
[M+H-H2O]+ 276.98380 138.3
[M+HCOO]- 338.98474 162.1
[M+CH3COO]- 353.00039 189.2
[M+Na-2H]- 314.96121 139.4
[M]+ 293.98599 146.3
[M]- 293.98709 146.3
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.