CID 3053520

4-(2-(n-benzylphenethylamino)ethyl)pyrocatechol oxalate (1:1)

Structural Information

Molecular Formula
C23H25NO2
SMILES
C1=CC=C(C=C1)CCN(CCC2=CC(=C(C=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C23H25NO2/c25-22-12-11-20(17-23(22)26)14-16-24(18-21-9-5-2-6-10-21)15-13-19-7-3-1-4-8-19/h1-12,17,25-26H,13-16,18H2
InChIKey
BVBQDPNEINLPBT-UHFFFAOYSA-N
Compound name
4-[2-[benzyl(2-phenylethyl)amino]ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.18854 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.19582 185.3
[M+Na]+ 370.17776 189.2
[M-H]- 346.18126 192.7
[M+NH4]+ 365.22236 196.6
[M+K]+ 386.15170 183.4
[M+H-H2O]+ 330.18580 175.3
[M+HCOO]- 392.18674 206.6
[M+CH3COO]- 406.20239 214.5
[M+Na-2H]- 368.16321 188.2
[M]+ 347.18799 185.0
[M]- 347.18909 185.0
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.