CID 47002130

4-bromo-1-ethyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C7H8BrNO2
SMILES
CCN1C=C(C=C1C(=O)O)Br
InChI
InChI=1S/C7H8BrNO2/c1-2-9-4-5(8)3-6(9)7(10)11/h3-4H,2H2,1H3,(H,10,11)
InChIKey
UXFLIFGDKJYOSY-UHFFFAOYSA-N
Compound name
4-bromo-1-ethylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

216.97385 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.98113 138.1
[M+Na]+ 239.96307 150.8
[M-H]- 215.96657 142.5
[M+NH4]+ 235.00767 160.3
[M+K]+ 255.93701 140.3
[M+H-H2O]+ 199.97111 138.3
[M+HCOO]- 261.97205 158.4
[M+CH3COO]- 275.98770 182.2
[M+Na-2H]- 237.94852 143.0
[M]+ 216.97330 157.3
[M]- 216.97440 157.3
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