CID 3066380

O-toluidine, 4,4'-pentamethylenedioxydi-, dihydrochloride

Structural Information

Molecular Formula
C19H26N2O2
SMILES
CC1=C(C=CC(=C1)OCCCCCOC2=CC(=C(C=C2)N)C)N
InChI
InChI=1S/C19H26N2O2/c1-14-12-16(6-8-18(14)20)22-10-4-3-5-11-23-17-7-9-19(21)15(2)13-17/h6-9,12-13H,3-5,10-11,20-21H2,1-2H3
InChIKey
DWVRKAGNKJRPTA-UHFFFAOYSA-N
Compound name
4-[5-(4-amino-3-methylphenoxy)pentoxy]-2-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.19943 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.206706 177.9
[M+Na]+ 337.188648 184.1
[M-H]- 313.192154 183.5
[M+NH4]+ 332.233253 191.8
[M+K]+ 353.162588 179.6
[M+H-H2O]+ 297.196690 169.1
[M+HCOO]- 359.197631 201.7
[M+CH3COO]- 373.213281 214.6
[M+Na-2H]- 335.174096 178.9
[M]+ 314.19888142 179.7
[M]- 314.19997858 179.7
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.