CID 10751271

Methyl 4-bromo-5-methyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C7H8BrNO2
SMILES
CC1=C(C=C(N1)C(=O)OC)Br
InChI
InChI=1S/C7H8BrNO2/c1-4-5(8)3-6(9-4)7(10)11-2/h3,9H,1-2H3
InChIKey
AEBHESQQSGQNLZ-UHFFFAOYSA-N
Compound name
methyl 4-bromo-5-methyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

216.97385 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.981126 138.3
[M+Na]+ 239.963068 151.1
[M-H]- 215.966574 142.7
[M+NH4]+ 235.007673 160.6
[M+K]+ 255.937008 140.6
[M+H-H2O]+ 199.971110 138.5
[M+HCOO]- 261.972051 158.7
[M+CH3COO]- 275.987701 181.6
[M+Na-2H]- 237.948516 143.2
[M]+ 216.97330142 157.4
[M]- 216.97439858 157.4
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