CID 86207989

1-(2-fluoroethyl)-4-iodo-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H6FIN2O2
SMILES
C1=NN(C(=C1I)C(=O)O)CCF
InChI
InChI=1S/C6H6FIN2O2/c7-1-2-10-5(6(11)12)4(8)3-9-10/h3H,1-2H2,(H,11,12)
InChIKey
SBZNHIOHIJREAL-UHFFFAOYSA-N
Compound name
2-(2-fluoroethyl)-4-iodopyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.9458 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.95308 138.9
[M+Na]+ 306.93502 141.5
[M-H]- 282.93852 131.2
[M+NH4]+ 301.97962 152.9
[M+K]+ 322.90896 145.4
[M+H-H2O]+ 266.94306 128.2
[M+HCOO]- 328.94400 154.5
[M+CH3COO]- 342.95965 185.7
[M+Na-2H]- 304.92047 130.5
[M]+ 283.94525 136.3
[M]- 283.94635 136.3
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.