CID 37347

5-amino-7-bromotropolone

Structural Information

Molecular Formula
C7H6BrNO2
SMILES
C1=CC(=O)C(=C(C=C1N)Br)O
InChI
InChI=1S/C7H6BrNO2/c8-5-3-4(9)1-2-6(10)7(5)11/h1-3H,9H2,(H,10,11)
InChIKey
KPCYIJKZGZSGAS-UHFFFAOYSA-N
Compound name
5-amino-3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.95819 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.965466 129.5
[M+Na]+ 237.947408 139.9
[M-H]- 213.950914 135.8
[M+NH4]+ 232.992013 149.5
[M+K]+ 253.921348 133.9
[M+H-H2O]+ 197.955450 129.9
[M+HCOO]- 259.956391 150.6
[M+CH3COO]- 273.972041 185.8
[M+Na-2H]- 235.932856 136.0
[M]+ 214.95764142 142.8
[M]- 214.95873858 142.8
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.