CID 39870988

4-bromo-5-nitro-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C5H3BrN2O4
SMILES
C1=C(NC(=C1Br)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C5H3BrN2O4/c6-2-1-3(5(9)10)7-4(2)8(11)12/h1,7H,(H,9,10)
InChIKey
AKWUJHJMCIYFJO-UHFFFAOYSA-N
Compound name
4-bromo-5-nitro-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.92763 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.93491 139.3
[M+Na]+ 256.91685 150.7
[M-H]- 232.92035 142.5
[M+NH4]+ 251.96145 158.9
[M+K]+ 272.89079 136.0
[M+H-H2O]+ 216.92489 143.2
[M+HCOO]- 278.92583 159.8
[M+CH3COO]- 292.94148 174.9
[M+Na-2H]- 254.90230 146.0
[M]+ 233.92708 155.1
[M]- 233.92818 155.1
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.