CID 3059703

1-penten-4-yn-3-ol, 3-isopropyl-

Structural Information

Molecular Formula
C8H12O
SMILES
CC(C)C(C=C)(C#C)O
InChI
InChI=1S/C8H12O/c1-5-8(9,6-2)7(3)4/h1,6-7,9H,2H2,3-4H3
InChIKey
DZAQDRZPABEOND-UHFFFAOYSA-N
Compound name
3-propan-2-ylpent-1-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

124.08881 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 129.7
[M+Na]+ 147.07803 138.7
[M-H]- 123.08153 128.6
[M+NH4]+ 142.12263 149.3
[M+K]+ 163.05197 136.7
[M+H-H2O]+ 107.08607 120.3
[M+HCOO]- 169.08701 144.2
[M+CH3COO]- 183.10266 180.3
[M+Na-2H]- 145.06348 134.0
[M]+ 124.08826 123.8
[M]- 124.08936 123.8
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