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

15
Patents

279.9709 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.97818 144.1
[M+Na]+ 302.96012 145.8
[M-H]- 278.96362 137.5
[M+NH4]+ 298.00472 158.1
[M+K]+ 318.93406 150.3
[M+H-H2O]+ 262.96816 134.6
[M+HCOO]- 324.96910 158.8
[M+CH3COO]- 338.98475 185.2
[M+Na-2H]- 300.94557 136.9
[M]+ 279.97035 142.0
[M]- 279.97145 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