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]+ 286.107376 162.2
[M+Na]+ 308.089318 170.2
[M-H]- 284.092824 168.5
[M+NH4]+ 303.133923 178.0
[M+K]+ 324.063258 166.5
[M+H-H2O]+ 268.097360 155.7
[M+HCOO]- 330.098301 183.1
[M+CH3COO]- 344.113951 198.5
[M+Na-2H]- 306.074766 166.6
[M]+ 285.09955142 163.1
[M]- 285.10064858 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.