CID 3053503

Pyrocatechol, 4-(2-(n-ethylphenethylamino)ethyl)-, oxalate (2:1)

Structural Information

Molecular Formula
C18H23NO2
SMILES
CCN(CCC1=CC=CC=C1)CCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C18H23NO2/c1-2-19(12-10-15-6-4-3-5-7-15)13-11-16-8-9-17(20)18(21)14-16/h3-9,14,20-21H,2,10-13H2,1H3
InChIKey
YJSHXHKIWYAQBS-UHFFFAOYSA-N
Compound name
4-[2-[ethyl(2-phenylethyl)amino]ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.17288 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.18016 169.0
[M+Na]+ 308.16210 174.0
[M-H]- 284.16560 173.9
[M+NH4]+ 303.20670 183.7
[M+K]+ 324.13604 169.9
[M+H-H2O]+ 268.17014 160.9
[M+HCOO]- 330.17108 191.0
[M+CH3COO]- 344.18673 203.6
[M+Na-2H]- 306.14755 172.2
[M]+ 285.17233 169.9
[M]- 285.17343 169.9
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.