CID 21687339

Schembl3958017

Structural Information

Molecular Formula
C14H24N2
SMILES
CCC(C)CC(CC)NC1=CC=C(C=C1)N
InChI
InChI=1S/C14H24N2/c1-4-11(3)10-13(5-2)16-14-8-6-12(15)7-9-14/h6-9,11,13,16H,4-5,10,15H2,1-3H3
InChIKey
PPLHJYOTUIILGX-UHFFFAOYSA-N
Compound name
4-N-(5-methylheptan-3-yl)benzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

484
Patents

220.19395 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.201226 156.5
[M+Na]+ 243.183168 160.4
[M-H]- 219.186674 158.9
[M+NH4]+ 238.227773 174.1
[M+K]+ 259.157108 157.8
[M+H-H2O]+ 203.191210 149.5
[M+HCOO]- 265.192151 178.7
[M+CH3COO]- 279.207801 198.5
[M+Na-2H]- 241.168616 158.2
[M]+ 220.19340142 154.7
[M]- 220.19449858 154.7
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