CID 137944845

2287280-31-1

Structural Information

Molecular Formula
C7H9IN2O2
SMILES
CC(C)(C(=O)O)N1C=C(C=N1)I
InChI
InChI=1S/C7H9IN2O2/c1-7(2,6(11)12)10-4-5(8)3-9-10/h3-4H,1-2H3,(H,11,12)
InChIKey
WOPSKXFEWNXZRP-UHFFFAOYSA-N
Compound name
2-(4-iodopyrazol-1-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

279.9709 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.978176 144.1
[M+Na]+ 302.960118 145.8
[M-H]- 278.963624 137.5
[M+NH4]+ 298.004723 158.1
[M+K]+ 318.934058 150.3
[M+H-H2O]+ 262.968160 134.6
[M+HCOO]- 324.969101 158.8
[M+CH3COO]- 338.984751 185.2
[M+Na-2H]- 300.945566 136.9
[M]+ 279.97035142 142.0
[M]- 279.97144858 142.0
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