CID 138486

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

245.00514 Da
Monoisotopic Mass

2.7
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

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Patent stripe

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