CID 94138

139-60-6

Structural Information

Molecular Formula
C22H40N2
SMILES
CCC(C)CC(CC)NC1=CC=C(C=C1)NC(CC)CC(C)CC
InChI
InChI=1S/C22H40N2/c1-7-17(5)15-19(9-3)23-21-11-13-22(14-12-21)24-20(10-4)16-18(6)8-2/h11-14,17-20,23-24H,7-10,15-16H2,1-6H3
InChIKey
JUHXTONDLXIGGK-UHFFFAOYSA-N
Compound name
1-N,4-N-bis(5-methylheptan-3-yl)benzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

6421
Patents

332.31915 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.326426 193.4
[M+Na]+ 355.308368 193.4
[M-H]- 331.311874 195.0
[M+NH4]+ 350.352973 206.6
[M+K]+ 371.282308 190.3
[M+H-H2O]+ 315.316410 185.1
[M+HCOO]- 377.317351 211.5
[M+CH3COO]- 391.333001 224.8
[M+Na-2H]- 353.293816 189.3
[M]+ 332.31860142 194.3
[M]- 332.31969858 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

No literature data available for this compound.

Patent stripe

patents stripe