CID 85821

Uop-688

Structural Information

Molecular Formula
C20H28N2
SMILES
CCCCCCC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2
InChI
InChI=1S/C20H28N2/c1-3-4-5-7-10-17(2)21-19-13-15-20(16-14-19)22-18-11-8-6-9-12-18/h6,8-9,11-17,21-22H,3-5,7,10H2,1-2H3
InChIKey
JQTYAZKTBXWQOM-UHFFFAOYSA-N
Compound name
4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6882
Patents

296.22525 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.23253 174.7
[M+Na]+ 319.21447 177.6
[M-H]- 295.21797 180.1
[M+NH4]+ 314.25907 189.0
[M+K]+ 335.18841 172.6
[M+H-H2O]+ 279.22251 165.7
[M+HCOO]- 341.22345 198.1
[M+CH3COO]- 355.23910 211.8
[M+Na-2H]- 317.19992 178.4
[M]+ 296.22470 174.2
[M]- 296.22580 174.2
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