CID 21525615

4-bromo-3,5-dimethyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C7H8BrNO2
SMILES
CC1=C(NC(=C1Br)C)C(=O)O
InChI
InChI=1S/C7H8BrNO2/c1-3-5(8)4(2)9-6(3)7(10)11/h9H,1-2H3,(H,10,11)
InChIKey
HAEVZKQRENIKEV-UHFFFAOYSA-N
Compound name
4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
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 138.5
[M+Na]+ 239.963068 151.5
[M-H]- 215.966574 141.8
[M+NH4]+ 235.007673 160.3
[M+K]+ 255.937008 140.1
[M+H-H2O]+ 199.971110 139.0
[M+HCOO]- 261.972051 157.3
[M+CH3COO]- 275.987701 181.0
[M+Na-2H]- 237.948516 142.2
[M]+ 216.97330142 156.2
[M]- 216.97439858 156.2
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