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]+ 298.18016 172.4
[M+Na]+ 320.16210 177.2
[M-H]- 296.16560 177.1
[M+NH4]+ 315.20670 186.4
[M+K]+ 336.13604 172.3
[M+H-H2O]+ 280.17014 164.1
[M+HCOO]- 342.17108 194.2
[M+CH3COO]- 356.18673 205.8
[M+Na-2H]- 318.14755 175.0
[M]+ 297.17233 172.9
[M]- 297.17343 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.