CID 45479385

Schembl18285039

Structural Information

Molecular Formula
C13H21N3O3
SMILES
C1=CC(=C(C(=C1)O)O)C(=O)NCCCNCCCN
InChI
InChI=1S/C13H21N3O3/c14-6-2-7-15-8-3-9-16-13(19)10-4-1-5-11(17)12(10)18/h1,4-5,15,17-18H,2-3,6-9,14H2,(H,16,19)
InChIKey
OJLWBCJWELTRCV-UHFFFAOYSA-N
Compound name
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

267.1583 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.16558 161.6
[M+Na]+ 290.14752 165.5
[M-H]- 266.15102 161.7
[M+NH4]+ 285.19212 175.6
[M+K]+ 306.12146 162.2
[M+H-H2O]+ 250.15556 154.2
[M+HCOO]- 312.15650 184.0
[M+CH3COO]- 326.17215 201.3
[M+Na-2H]- 288.13297 164.0
[M]+ 267.15775 159.5
[M]- 267.15885 159.5
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

patents stripe