CID 91212

1,4-benzenediamine, n,n'-bis[[4-(octyloxy)phenyl]methylene]-

Structural Information

Molecular Formula
C36H48N2O2
SMILES
CCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)N=CC3=CC=C(C=C3)OCCCCCCCC
InChI
InChI=1S/C36H48N2O2/c1-3-5-7-9-11-13-27-39-35-23-15-31(16-24-35)29-37-33-19-21-34(22-20-33)38-30-32-17-25-36(26-18-32)40-28-14-12-10-8-6-4-2/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKey
HCSQGZHPINRCAN-UHFFFAOYSA-N
Compound name
1-(4-octoxyphenyl)-N-[4-[(4-octoxyphenyl)methylideneamino]phenyl]methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

540.3716 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.37888 244.7
[M+Na]+ 563.36082 244.9
[M-H]- 539.36432 253.5
[M+NH4]+ 558.40542 249.7
[M+K]+ 579.33476 237.2
[M+H-H2O]+ 523.36886 230.4
[M+HCOO]- 585.36980 268.0
[M+CH3COO]- 599.38545 261.9
[M+Na-2H]- 561.34627 242.6
[M]+ 540.37105 252.6
[M]- 540.37215 252.6
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