CID 8893259

4-bromo-1-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C6H6BrNO2
SMILES
CN1C=C(C=C1C(=O)O)Br
InChI
InChI=1S/C6H6BrNO2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey
NSZDZQRYBIAVQM-UHFFFAOYSA-N
Compound name
4-bromo-1-methylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
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

literature stripe

Patent stripe

patents stripe