CID 13152807

1h-pyrrole-2-carboxylic acid, 3,4,5-tribromo-, methyl ester

Structural Information

Molecular Formula
C6H4Br3NO2
SMILES
COC(=O)C1=C(C(=C(N1)Br)Br)Br
InChI
InChI=1S/C6H4Br3NO2/c1-12-6(11)4-2(7)3(8)5(9)10-4/h10H,1H3
InChIKey
JKARVVJCKXGAHO-UHFFFAOYSA-N
Compound name
methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.7792 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.78648 140.6
[M+Na]+ 381.76842 149.8
[M-H]- 357.77192 145.2
[M+NH4]+ 376.81302 155.7
[M+K]+ 397.74236 134.5
[M+H-H2O]+ 341.77646 155.2
[M+HCOO]- 403.77740 150.5
[M+CH3COO]- 417.79305 218.0
[M+Na-2H]- 379.75387 144.6
[M]+ 358.77865 181.5
[M]- 358.77975 181.5
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.