CID 3064111

101976-16-3

Structural Information

Molecular Formula
C9H8BrNO4
SMILES
C1=C(C(=C2C(=C1Br)C(OC2=O)CN)O)O
InChI
InChI=1S/C9H8BrNO4/c10-3-1-4(12)8(13)7-6(3)5(2-11)15-9(7)14/h1,5,12-13H,2,11H2
InChIKey
ISUWSEIMOXPHDQ-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-4-bromo-6,7-dihydroxy-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.96368 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.970956 151.3
[M+Na]+ 295.952898 164.1
[M-H]- 271.956404 156.9
[M+NH4]+ 290.997503 171.4
[M+K]+ 311.926838 153.2
[M+H-H2O]+ 255.960940 151.6
[M+HCOO]- 317.961881 169.6
[M+CH3COO]- 331.977531 192.1
[M+Na-2H]- 293.938346 155.8
[M]+ 272.96313142 169.7
[M]- 272.96422858 169.7
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.