CID 16228588

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

Structural Information

Molecular Formula
C13H12BrNO2
SMILES
CC1=CC(=C(N1C2=CC=CC=C2Br)C)C(=O)O
InChI
InChI=1S/C13H12BrNO2/c1-8-7-10(13(16)17)9(2)15(8)12-6-4-3-5-11(12)14/h3-7H,1-2H3,(H,16,17)
InChIKey
ICLBMRNCDQWFNK-UHFFFAOYSA-N
Compound name
1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
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 157.9
[M+Na]+ 315.99435 170.8
[M-H]- 291.99785 165.6
[M+NH4]+ 311.03895 177.4
[M+K]+ 331.96829 159.0
[M+H-H2O]+ 276.00239 157.5
[M+HCOO]- 338.00333 177.8
[M+CH3COO]- 352.01898 197.2
[M+Na-2H]- 313.97980 160.6
[M]+ 293.00458 177.7
[M]- 293.00568 177.7
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

patents stripe