CID 21525613

865186-82-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

202.95819 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.965466 133.4
[M+Na]+ 225.947408 146.5
[M-H]- 201.950914 138.0
[M+NH4]+ 220.992013 156.2
[M+K]+ 241.921348 136.3
[M+H-H2O]+ 185.955450 133.8
[M+HCOO]- 247.956391 154.1
[M+CH3COO]- 261.972041 179.4
[M+Na-2H]- 223.932856 138.9
[M]+ 202.95764142 152.3
[M]- 202.95873858 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