CID 3053497

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

Structural Information

Molecular Formula
C17H21NO2
SMILES
CN(CCC1=CC=CC=C1)CCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C17H21NO2/c1-18(11-9-14-5-3-2-4-6-14)12-10-15-7-8-16(19)17(20)13-15/h2-8,13,19-20H,9-12H2,1H3
InChIKey
RUJUOMMSIKJUFP-UHFFFAOYSA-N
Compound name
4-[2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.15723 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.164506 164.5
[M+Na]+ 294.146448 169.9
[M-H]- 270.149954 169.6
[M+NH4]+ 289.191053 179.7
[M+K]+ 310.120388 166.0
[M+H-H2O]+ 254.154490 156.6
[M+HCOO]- 316.155431 186.8
[M+CH3COO]- 330.171081 200.6
[M+Na-2H]- 292.131896 168.1
[M]+ 271.15668142 165.0
[M]- 271.15777858 165.0
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.