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

17
Patents

216.97385 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.98113 138.5
[M+Na]+ 239.96307 151.5
[M-H]- 215.96657 141.8
[M+NH4]+ 235.00767 160.3
[M+K]+ 255.93701 140.1
[M+H-H2O]+ 199.97111 139.0
[M+HCOO]- 261.97205 157.3
[M+CH3COO]- 275.98770 181.0
[M+Na-2H]- 237.94852 142.2
[M]+ 216.97330 156.2
[M]- 216.97440 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