CID 131750921

Caffeoylputrescine

Structural Information

Molecular Formula
C13H18N2O3
SMILES
C1=CC(=C(C=C1/C=C\C(=O)NCCCCN)O)O
InChI
InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4-
InChIKey
KTZNZCYTXQYEHT-XQRVVYSFSA-N
Compound name
(Z)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

44
Patents

250.13174 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.13902 159.1
[M+Na]+ 273.12096 167.3
[M+NH4]+ 268.16556 164.2
[M+K]+ 289.09490 162.5
[M-H]- 249.12446 159.3
[M+Na-2H]- 271.10641 161.9
[M]+ 250.13119 159.7
[M]- 250.13229 159.7
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.