CID 79113546

5-bromo-1-methyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C6H6BrNO2
SMILES
CN1C=C(C=C1Br)C(=O)O
InChI
InChI=1S/C6H6BrNO2/c1-8-3-4(6(9)10)2-5(8)7/h2-3H,1H3,(H,9,10)
InChIKey
AKKMKWRLBFUUMQ-UHFFFAOYSA-N
Compound name
5-bromo-1-methylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

202.95819 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.96547 133.4
[M+Na]+ 225.94741 146.5
[M-H]- 201.95091 138.0
[M+NH4]+ 220.99201 156.2
[M+K]+ 241.92135 136.3
[M+H-H2O]+ 185.95545 133.8
[M+HCOO]- 247.95639 154.1
[M+CH3COO]- 261.97204 179.4
[M+Na-2H]- 223.93286 138.9
[M]+ 202.95764 152.3
[M]- 202.95874 152.3
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