CID 3060604

78219-09-7

Structural Information

Molecular Formula
C16H15NO4
SMILES
C1=CC=C(C=C1)CNCC2C3=C(C(=C(C=C3)O)O)C(=O)O2
InChI
InChI=1S/C16H15NO4/c18-12-7-6-11-13(21-16(20)14(11)15(12)19)9-17-8-10-4-2-1-3-5-10/h1-7,13,17-19H,8-9H2
InChIKey
PYBLDNUYDFLEMS-UHFFFAOYSA-N
Compound name
3-[(benzylamino)methyl]-6,7-dihydroxy-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1001 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10738 162.2
[M+Na]+ 308.08932 170.2
[M-H]- 284.09282 168.5
[M+NH4]+ 303.13392 178.0
[M+K]+ 324.06326 166.5
[M+H-H2O]+ 268.09736 155.7
[M+HCOO]- 330.09830 183.1
[M+CH3COO]- 344.11395 198.5
[M+Na-2H]- 306.07477 166.6
[M]+ 285.09955 163.1
[M]- 285.10065 163.1
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.