CID 56839

94995-90-1

Structural Information

Molecular Formula
C17H20Cl2N2O2
SMILES
C1=CC(=C(C=C1N)Cl)OCCCCCOC2=C(C=C(C=C2)N)Cl
InChI
InChI=1S/C17H20Cl2N2O2/c18-14-10-12(20)4-6-16(14)22-8-2-1-3-9-23-17-7-5-13(21)11-15(17)19/h4-7,10-11H,1-3,8-9,20-21H2
InChIKey
PAJBDEFULQDDFX-UHFFFAOYSA-N
Compound name
4-[5-(4-amino-2-chlorophenoxy)pentoxy]-3-chloroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.09018 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.09746 181.9
[M+Na]+ 377.07940 190.2
[M-H]- 353.08290 186.8
[M+NH4]+ 372.12400 195.6
[M+K]+ 393.05334 183.1
[M+H-H2O]+ 337.08744 175.2
[M+HCOO]- 399.08838 196.7
[M+CH3COO]- 413.10403 216.3
[M+Na-2H]- 375.06485 182.7
[M]+ 354.08963 186.6
[M]- 354.09073 186.6
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.