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]+ 246.012416 146.7
[M+Na]+ 267.994358 159.5
[M-H]- 243.997864 151.1
[M+NH4]+ 263.038963 168.2
[M+K]+ 283.968298 148.5
[M+H-H2O]+ 228.002400 146.8
[M+HCOO]- 290.003341 166.4
[M+CH3COO]- 304.018991 188.4
[M+Na-2H]- 265.979806 149.9
[M]+ 245.00459142 166.8
[M]- 245.00568858 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.