CID 86208014

1787916-50-0

Structural Information

Molecular Formula
C6H5F2IN2O2
SMILES
C1=NN(C(=C1I)C(=O)O)CC(F)F
InChI
InChI=1S/C6H5F2IN2O2/c7-4(8)2-11-5(6(12)13)3(9)1-10-11/h1,4H,2H2,(H,12,13)
InChIKey
AWQLFQRJACUBJD-UHFFFAOYSA-N
Compound name
2-(2,2-difluoroethyl)-4-iodopyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.93637 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.94365 140.0
[M+Na]+ 324.92559 142.5
[M-H]- 300.92909 131.2
[M+NH4]+ 319.97019 153.2
[M+K]+ 340.89953 146.4
[M+H-H2O]+ 284.93363 128.6
[M+HCOO]- 346.93457 153.8
[M+CH3COO]- 360.95022 189.1
[M+Na-2H]- 322.91104 130.2
[M]+ 301.93582 135.9
[M]- 301.93692 135.9
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.