CID 4447648

1-(4-aminophenyl)-2-(2,5-diacetoxyphenyl)ethane hydrochloride

Structural Information

Molecular Formula
C18H19NO4
SMILES
CC(=O)OC1=CC(=C(C=C1)OC(=O)C)CCC2=CC=C(C=C2)N
InChI
InChI=1S/C18H19NO4/c1-12(20)22-17-9-10-18(23-13(2)21)15(11-17)6-3-14-4-7-16(19)8-5-14/h4-5,7-11H,3,6,19H2,1-2H3
InChIKey
AXACZWZPRHOOLK-UHFFFAOYSA-N
Compound name
[4-acetyloxy-3-[2-(4-aminophenyl)ethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

313.1314 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.138676 173.6
[M+Na]+ 336.120618 180.1
[M-H]- 312.124124 180.0
[M+NH4]+ 331.165223 187.6
[M+K]+ 352.094558 177.4
[M+H-H2O]+ 296.128660 165.3
[M+HCOO]- 358.129601 196.2
[M+CH3COO]- 372.145251 209.0
[M+Na-2H]- 334.106066 174.3
[M]+ 313.13085142 176.5
[M]- 313.13194858 176.5
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

patents stripe