CID 165460484

2763999-76-2

Structural Information

Molecular Formula
C6H3BrF3NO2
SMILES
C1=C(N(C=C1Br)C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H3BrF3NO2/c7-3-1-4(5(12)13)11(2-3)6(8,9)10/h1-2H,(H,12,13)
InChIKey
QBDZRNBGYTUBLW-UHFFFAOYSA-N
Compound name
4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.92993 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.93721 145.0
[M+Na]+ 279.91915 158.6
[M-H]- 255.92265 146.0
[M+NH4]+ 274.96375 165.6
[M+K]+ 295.89309 147.4
[M+H-H2O]+ 239.92719 143.3
[M+HCOO]- 301.92813 161.2
[M+CH3COO]- 315.94378 186.8
[M+Na-2H]- 277.90460 149.2
[M]+ 256.92938 159.8
[M]- 256.93048 159.8
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.