CID 6454574

63302-43-2

Structural Information

Molecular Formula
C13H22N2
SMILES
CC(C)CCC(C)NC1=CC=C(C=C1)N
InChI
InChI=1S/C13H22N2/c1-10(2)4-5-11(3)15-13-8-6-12(14)7-9-13/h6-11,15H,4-5,14H2,1-3H3
InChIKey
MDDXGELKFXXQDP-UHFFFAOYSA-N
Compound name
4-N-(5-methylhexan-2-yl)benzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1211
Patents

206.1783 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.185576 151.9
[M+Na]+ 229.167518 156.3
[M-H]- 205.171024 154.5
[M+NH4]+ 224.212123 170.1
[M+K]+ 245.141458 153.9
[M+H-H2O]+ 189.175560 145.1
[M+HCOO]- 251.176501 174.5
[M+CH3COO]- 265.192151 195.4
[M+Na-2H]- 227.152966 154.1
[M]+ 206.17775142 149.8
[M]- 206.17884858 149.8
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