CID 165878515

2383598-11-4

Structural Information

Molecular Formula
C8H8BrNO3
SMILES
CC1=CC(=C(N1C)C(=O)C(=O)O)Br
InChI
InChI=1S/C8H8BrNO3/c1-4-3-5(9)6(10(4)2)7(11)8(12)13/h3H,1-2H3,(H,12,13)
InChIKey
PZUKXAIMSUFBIT-UHFFFAOYSA-N
Compound name
2-(3-bromo-1,5-dimethylpyrrol-2-yl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.96877 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.976046 142.8
[M+Na]+ 267.957988 155.8
[M-H]- 243.961494 147.5
[M+NH4]+ 263.002593 164.0
[M+K]+ 283.931928 145.4
[M+H-H2O]+ 227.966030 143.0
[M+HCOO]- 289.966971 162.3
[M+CH3COO]- 303.982621 188.2
[M+Na-2H]- 265.943436 145.6
[M]+ 244.96822142 162.8
[M]- 244.96931858 162.8
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.