CID 74892516

1-(difluoromethyl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C6H5F2NO2
SMILES
C1=CN(C(=C1)C(=O)O)C(F)F
InChI
InChI=1S/C6H5F2NO2/c7-6(8)9-3-1-2-4(9)5(10)11/h1-3,6H,(H,10,11)
InChIKey
HXSZUXJGFSJJNV-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

161.02884 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.03612 126.9
[M+Na]+ 184.01806 135.8
[M-H]- 160.02156 125.8
[M+NH4]+ 179.06266 147.3
[M+K]+ 199.99200 134.4
[M+H-H2O]+ 144.02610 119.6
[M+HCOO]- 206.02704 146.9
[M+CH3COO]- 220.04269 173.8
[M+Na-2H]- 182.00351 129.7
[M]+ 161.02829 124.0
[M]- 161.02939 124.0
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

No patent data available for this compound.