CID 99158

1,4-bis(cyclohexylamino)-2-butyne

Structural Information

Molecular Formula
C16H28N2
SMILES
C1CCC(CC1)NCC#CCNC2CCCCC2
InChI
InChI=1S/C16H28N2/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16/h15-18H,1-6,9-14H2
InChIKey
JQWHLLPKEHHOJP-UHFFFAOYSA-N
Compound name
N,N'-dicyclohexylbut-2-yne-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.22525 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.23253 161.0
[M+Na]+ 271.21447 163.2
[M-H]- 247.21797 163.0
[M+NH4]+ 266.25907 174.9
[M+K]+ 287.18841 156.7
[M+H-H2O]+ 231.22251 147.4
[M+HCOO]- 293.22345 173.0
[M+CH3COO]- 307.23910 203.5
[M+Na-2H]- 269.19992 162.2
[M]+ 248.22470 145.8
[M]- 248.22580 145.8
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

No patent data available for this compound.