CID 16228552

1-(3-bromophenyl)-2,5-dimethyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C13H12BrNO2
SMILES
CC1=CC(=C(N1C2=CC(=CC=C2)Br)C)C(=O)O
InChI
InChI=1S/C13H12BrNO2/c1-8-6-12(13(16)17)9(2)15(8)11-5-3-4-10(14)7-11/h3-7H,1-2H3,(H,16,17)
InChIKey
KBSOGHQWGIRFKU-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.00513 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.01241 160.4
[M+Na]+ 315.99435 164.1
[M+NH4]+ 311.03895 164.3
[M+K]+ 331.96829 165.6
[M-H]- 291.99785 161.2
[M+Na-2H]- 313.97980 163.3
[M]+ 293.00458 159.9
[M]- 293.00568 159.9
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.