CID 2763594

Methyl 4-bromo-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C6H6BrNO2
SMILES
COC(=O)C1=CC(=CN1)Br
InChI
InChI=1S/C6H6BrNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
InChIKey
ZXFCRVGOHJHZNF-UHFFFAOYSA-N
Compound name
methyl 4-bromo-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

580
Patents

202.95819 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.96547 134.4
[M+Na]+ 225.94741 146.8
[M-H]- 201.95091 138.7
[M+NH4]+ 220.99201 157.0
[M+K]+ 241.92135 136.6
[M+H-H2O]+ 185.95545 134.7
[M+HCOO]- 247.95639 155.2
[M+CH3COO]- 261.97204 177.7
[M+Na-2H]- 223.93286 140.5
[M]+ 202.95764 152.9
[M]- 202.95874 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