CID 13679908

Ethyl 5-bromo-3,4-dimethyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C9H12BrNO2
SMILES
CCOC(=O)C1=C(C(=C(N1)Br)C)C
InChI
InChI=1S/C9H12BrNO2/c1-4-13-9(12)7-5(2)6(3)8(10)11-7/h11H,4H2,1-3H3
InChIKey
XDHPXBCAMKOXLD-UHFFFAOYSA-N
Compound name
ethyl 5-bromo-3,4-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.00514 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.01242 146.7
[M+Na]+ 267.99436 159.5
[M-H]- 243.99786 151.1
[M+NH4]+ 263.03896 168.2
[M+K]+ 283.96830 148.5
[M+H-H2O]+ 228.00240 146.8
[M+HCOO]- 290.00334 166.4
[M+CH3COO]- 304.01899 188.4
[M+Na-2H]- 265.97981 149.9
[M]+ 245.00459 166.8
[M]- 245.00569 166.8
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

No patent data available for this compound.