CID 247769

3-methylpent-1-yn-3-amine

Structural Information

Molecular Formula
C6H11N
SMILES
CCC(C)(C#C)N
InChI
InChI=1S/C6H11N/c1-4-6(3,7)5-2/h1H,5,7H2,2-3H3
InChIKey
YGWRQPVJLXLHAC-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

97.08915 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.096426 123.2
[M+Na]+ 120.078368 132.3
[M-H]- 96.081874 122.8
[M+NH4]+ 115.122973 143.8
[M+K]+ 136.052308 131.1
[M+H-H2O]+ 80.086410 113.4
[M+HCOO]- 142.087351 140.3
[M+CH3COO]- 156.103001 179.2
[M+Na-2H]- 118.063816 129.1
[M]+ 97.08860142 116.4
[M]- 97.08969858 116.4
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