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]+ 245.97605 142.8
[M+Na]+ 267.95799 155.8
[M-H]- 243.96149 147.5
[M+NH4]+ 263.00259 164.0
[M+K]+ 283.93193 145.4
[M+H-H2O]+ 227.96603 143.0
[M+HCOO]- 289.96697 162.3
[M+CH3COO]- 303.98262 188.2
[M+Na-2H]- 265.94344 145.6
[M]+ 244.96822 162.8
[M]- 244.96932 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.