CID 3064113

101976-17-4

Structural Information

Molecular Formula
C11H13NO4
SMILES
CCC(C1C2=C(C(=C(C=C2)O)O)C(=O)O1)N
InChI
InChI=1S/C11H13NO4/c1-2-6(12)10-5-3-4-7(13)9(14)8(5)11(15)16-10/h3-4,6,10,13-14H,2,12H2,1H3
InChIKey
MGEALAGAWSONOL-UHFFFAOYSA-N
Compound name
3-(1-aminopropyl)-6,7-dihydroxy-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.08446 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 147.2
[M+Na]+ 246.07368 155.8
[M-H]- 222.07718 150.1
[M+NH4]+ 241.11828 165.7
[M+K]+ 262.04762 153.8
[M+H-H2O]+ 206.08172 142.5
[M+HCOO]- 268.08266 166.6
[M+CH3COO]- 282.09831 187.9
[M+Na-2H]- 244.05913 149.7
[M]+ 223.08391 147.2
[M]- 223.08501 147.2
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.