CID 3053522

4-(2-(n,n-diphenethylamino)ethyl)pyrocatechol oxalate (2:1)

Structural Information

Molecular Formula
C24H27NO2
SMILES
C1=CC=C(C=C1)CCN(CCC2=CC=CC=C2)CCC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C24H27NO2/c26-23-12-11-22(19-24(23)27)15-18-25(16-13-20-7-3-1-4-8-20)17-14-21-9-5-2-6-10-21/h1-12,19,26-27H,13-18H2
InChIKey
BPAPRKHOSCTOGE-UHFFFAOYSA-N
Compound name
4-[2-[bis(2-phenylethyl)amino]ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.2042 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.211476 189.7
[M+Na]+ 384.193418 193.1
[M-H]- 360.196924 197.0
[M+NH4]+ 379.238023 200.4
[M+K]+ 400.167358 187.2
[M+H-H2O]+ 344.201460 179.5
[M+HCOO]- 406.202401 210.7
[M+CH3COO]- 420.218051 217.4
[M+Na-2H]- 382.178866 192.2
[M]+ 361.20365142 189.8
[M]- 361.20474858 189.8
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.