CID 11600885

Methyl 5-bromo-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C6H6BrNO2
SMILES
COC(=O)C1=CC=C(N1)Br
InChI
InChI=1S/C6H6BrNO2/c1-10-6(9)4-2-3-5(7)8-4/h2-3,8H,1H3
InChIKey
ZYBOXSDTMZRWBC-UHFFFAOYSA-N
Compound name
methyl 5-bromo-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

202.95819 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.965466 134.4
[M+Na]+ 225.947408 146.8
[M-H]- 201.950914 138.7
[M+NH4]+ 220.992013 157.0
[M+K]+ 241.921348 136.6
[M+H-H2O]+ 185.955450 134.7
[M+HCOO]- 247.956391 155.1
[M+CH3COO]- 261.972041 177.7
[M+Na-2H]- 223.932856 140.5
[M]+ 202.95764142 152.9
[M]- 202.95873858 152.9
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