CID 165461132

2763998-67-8

Structural Information

Molecular Formula
C7H5BrF3NO2
SMILES
COC(=O)C1=CC(=CN1C(F)(F)F)Br
InChI
InChI=1S/C7H5BrF3NO2/c1-14-6(13)5-2-4(8)3-12(5)7(9,10)11/h2-3H,1H3
InChIKey
FPVGZPKOLUZQIO-UHFFFAOYSA-N
Compound name
methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.9456 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.95288 149.0
[M+Na]+ 293.93482 162.7
[M-H]- 269.93832 151.2
[M+NH4]+ 288.97942 169.9
[M+K]+ 309.90876 152.2
[M+H-H2O]+ 253.94286 147.0
[M+HCOO]- 315.94380 166.3
[M+CH3COO]- 329.95945 191.4
[M+Na-2H]- 291.92027 153.1
[M]+ 270.94505 165.9
[M]- 270.94615 165.9
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.