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]+ 362.21148 189.7
[M+Na]+ 384.19342 193.1
[M-H]- 360.19692 197.0
[M+NH4]+ 379.23802 200.4
[M+K]+ 400.16736 187.2
[M+H-H2O]+ 344.20146 179.5
[M+HCOO]- 406.20240 210.7
[M+CH3COO]- 420.21805 217.4
[M+Na-2H]- 382.17887 192.2
[M]+ 361.20365 189.8
[M]- 361.20475 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.