CID 95483

3,4-dimethyl-1-pentyn-3-ol

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

0
References

235
Patents

112.08881 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 126.0
[M+Na]+ 135.07803 135.1
[M-H]- 111.08153 125.0
[M+NH4]+ 130.12263 146.0
[M+K]+ 151.05197 133.9
[M+H-H2O]+ 95.086070 116.6
[M+HCOO]- 157.08701 140.6
[M+CH3COO]- 171.10266 178.4
[M+Na-2H]- 133.06348 130.8
[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