CID 3064111

3-aminomethyl-4-bromo-6,7-dihydroxyphthalide hydrochloride

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]+ 273.97096 154.1
[M+Na]+ 295.95290 155.3
[M+NH4]+ 290.99750 157.4
[M+K]+ 311.92684 158.9
[M-H]- 271.95640 154.1
[M+Na-2H]- 293.93835 152.7
[M]+ 272.96313 152.8
[M]- 272.96423 152.8
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.