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
3
Annotation Hits

0
References

6551
Patents

332.31915 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.32643 193.4
[M+Na]+ 355.30837 193.4
[M-H]- 331.31187 195.0
[M+NH4]+ 350.35297 206.6
[M+K]+ 371.28231 190.3
[M+H-H2O]+ 315.31641 185.1
[M+HCOO]- 377.31735 211.5
[M+CH3COO]- 391.33300 224.8
[M+Na-2H]- 353.29382 189.3
[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

No literature data available for this compound.

Patent stripe

patents stripe