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]+ 272.16451 164.5
[M+Na]+ 294.14645 169.9
[M-H]- 270.14995 169.6
[M+NH4]+ 289.19105 179.7
[M+K]+ 310.12039 166.0
[M+H-H2O]+ 254.15449 156.6
[M+HCOO]- 316.15543 186.8
[M+CH3COO]- 330.17108 200.6
[M+Na-2H]- 292.13190 168.1
[M]+ 271.15668 165.0
[M]- 271.15778 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.