CID 7688

103-96-8

Structural Information

Molecular Formula
C22H40N2
SMILES
CCCCCCC(C)NC1=CC=C(C=C1)NC(C)CCCCCC
InChI
InChI=1S/C22H40N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-20,23-24H,5-14H2,1-4H3
InChIKey
APTGHASZJUAUCP-UHFFFAOYSA-N
Compound name
1-N,4-N-di(octan-2-yl)benzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

7155
Patents

332.31915 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.32643 192.2
[M+Na]+ 355.30837 192.6
[M-H]- 331.31187 193.5
[M+NH4]+ 350.35297 205.5
[M+K]+ 371.28231 188.4
[M+H-H2O]+ 315.31641 183.5
[M+HCOO]- 377.31735 212.3
[M+CH3COO]- 391.33300 223.1
[M+Na-2H]- 353.29382 190.6
[M]+ 332.31860 194.3
[M]- 332.31970 194.3
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