CID 3053513

Pyrocatechol, 4-(2-(n-allylphenethylamino)ethyl)-, fumarate (1:1)

Structural Information

Molecular Formula
C19H23NO2
SMILES
C=CCN(CCC1=CC=CC=C1)CCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C19H23NO2/c1-2-12-20(13-10-16-6-4-3-5-7-16)14-11-17-8-9-18(21)19(22)15-17/h2-9,15,21-22H,1,10-14H2
InChIKey
AEUHETFVUNANRB-UHFFFAOYSA-N
Compound name
4-[2-[2-phenylethyl(prop-2-enyl)amino]ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.17288 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.180156 172.4
[M+Na]+ 320.162098 177.2
[M-H]- 296.165604 177.1
[M+NH4]+ 315.206703 186.4
[M+K]+ 336.136038 172.3
[M+H-H2O]+ 280.170140 164.1
[M+HCOO]- 342.171081 194.2
[M+CH3COO]- 356.186731 205.8
[M+Na-2H]- 318.147546 175.0
[M]+ 297.17233142 172.9
[M]- 297.17342858 172.9
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.