CID 11297948

2,2-dimethylpent-4-yn-1-ol

Structural Information

Molecular Formula
C7H12O
SMILES
CC(C)(CC#C)CO
InChI
InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h1,8H,5-6H2,2-3H3
InChIKey
JZQWKSNREHAZIT-UHFFFAOYSA-N
Compound name
2,2-dimethylpent-4-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

112.08881 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 125.3
[M+Na]+ 135.07803 134.6
[M-H]- 111.08153 124.2
[M+NH4]+ 130.12263 145.4
[M+K]+ 151.05197 133.1
[M+H-H2O]+ 95.086070 115.9
[M+HCOO]- 157.08701 140.9
[M+CH3COO]- 171.10266 177.7
[M+Na-2H]- 133.06348 131.3
[M]+ 112.08826 120.3
[M]- 112.08936 120.3
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