CID 56898

Aniline, 4,4'-(heptamethylenedioxy)di-, dihydrochloride

Structural Information

Molecular Formula
C19H26N2O2
SMILES
C1=CC(=CC=C1N)OCCCCCCCOC2=CC=C(C=C2)N
InChI
InChI=1S/C19H26N2O2/c20-16-6-10-18(11-7-16)22-14-4-2-1-3-5-15-23-19-12-8-17(21)9-13-19/h6-13H,1-5,14-15,20-21H2
InChIKey
JBXBSFFXAMVASC-UHFFFAOYSA-N
Compound name
4-[7-(4-aminophenoxy)heptoxy]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

845
Patents

314.19943 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.206706 176.6
[M+Na]+ 337.188648 181.0
[M-H]- 313.192154 181.4
[M+NH4]+ 332.233253 189.9
[M+K]+ 353.162588 176.3
[M+H-H2O]+ 297.196690 167.4
[M+HCOO]- 359.197631 200.5
[M+CH3COO]- 373.213281 212.1
[M+Na-2H]- 335.174096 179.3
[M]+ 314.19888142 177.6
[M]- 314.19997858 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe