CID 53534938

4-bromo-1-(propan-2-yl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C8H10BrNO2
SMILES
CC(C)N1C=C(C=C1C(=O)O)Br
InChI
InChI=1S/C8H10BrNO2/c1-5(2)10-4-6(9)3-7(10)8(11)12/h3-5H,1-2H3,(H,11,12)
InChIKey
CULTUKQABHCDGT-UHFFFAOYSA-N
Compound name
4-bromo-1-propan-2-ylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.98949 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.996766 143.1
[M+Na]+ 253.978708 155.2
[M-H]- 229.982214 147.4
[M+NH4]+ 249.023313 164.8
[M+K]+ 269.952648 144.8
[M+H-H2O]+ 213.986750 143.2
[M+HCOO]- 275.987691 162.2
[M+CH3COO]- 290.003341 185.9
[M+Na-2H]- 251.964156 146.3
[M]+ 230.98894142 162.0
[M]- 230.99003858 162.0
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.