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 151.3
[M+Na]+ 295.95290 164.1
[M-H]- 271.95640 156.9
[M+NH4]+ 290.99750 171.4
[M+K]+ 311.92684 153.2
[M+H-H2O]+ 255.96094 151.6
[M+HCOO]- 317.96188 169.6
[M+CH3COO]- 331.97753 192.1
[M+Na-2H]- 293.93835 155.8
[M]+ 272.96313 169.7
[M]- 272.96423 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.