CID 125757

5-hexyne-1,4-diamine

Structural Information

Molecular Formula
C6H12N2
SMILES
C#CC(CCCN)N
InChI
InChI=1S/C6H12N2/c1-2-6(8)4-3-5-7/h1,6H,3-5,7-8H2
InChIKey
UCVFVKMHFQZVNZ-UHFFFAOYSA-N
Compound name
hex-5-yne-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

77
Patents

112.10005 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.10733 126.6
[M+Na]+ 135.08927 134.2
[M-H]- 111.09277 125.3
[M+NH4]+ 130.13387 145.8
[M+K]+ 151.06321 132.9
[M+H-H2O]+ 95.097310 115.7
[M+HCOO]- 157.09825 144.5
[M+CH3COO]- 171.11390 183.5
[M+Na-2H]- 133.07472 130.0
[M]+ 112.09950 118.0
[M]- 112.10060 118.0
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