CID 43114315

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

Structural Information

Molecular Formula
C12H11BrN2O2
SMILES
CC1=CC(=C(N1C2=NC=C(C=C2)Br)C)C(=O)O
InChI
InChI=1S/C12H11BrN2O2/c1-7-5-10(12(16)17)8(2)15(7)11-4-3-9(13)6-14-11/h3-6H,1-2H3,(H,16,17)
InChIKey
JYEGSKXXYCHKCU-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0004 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.00768 156.1
[M+Na]+ 316.98962 169.4
[M-H]- 292.99312 162.7
[M+NH4]+ 312.03422 174.4
[M+K]+ 332.96356 157.7
[M+H-H2O]+ 276.99766 155.2
[M+HCOO]- 338.99860 175.2
[M+CH3COO]- 353.01425 196.9
[M+Na-2H]- 314.97507 159.4
[M]+ 293.99985 176.2
[M]- 294.00095 176.2
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.