CID 60136725

2-(4-iodo-5-methyl-1h-pyrazol-1-yl)butanoic acid

Structural Information

Molecular Formula
C8H11IN2O2
SMILES
CCC(C(=O)O)N1C(=C(C=N1)I)C
InChI
InChI=1S/C8H11IN2O2/c1-3-7(8(12)13)11-5(2)6(9)4-10-11/h4,7H,3H2,1-2H3,(H,12,13)
InChIKey
PIXYOPYLVCCJKH-UHFFFAOYSA-N
Compound name
2-(4-iodo-5-methylpyrazol-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.98654 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.99382 146.6
[M+Na]+ 316.97576 148.2
[M-H]- 292.97926 140.1
[M+NH4]+ 312.02036 160.2
[M+K]+ 332.94970 152.5
[M+H-H2O]+ 276.98380 136.7
[M+HCOO]- 338.98474 161.7
[M+CH3COO]- 353.00039 189.7
[M+Na-2H]- 314.96121 136.5
[M]+ 293.98599 145.2
[M]- 293.98709 145.2
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.