CID 10975561

78629-20-6

Structural Information

Molecular Formula
C9H14O
SMILES
CC(C)(C)C#CC(C=C)O
InChI
InChI=1S/C9H14O/c1-5-8(10)6-7-9(2,3)4/h5,8,10H,1H2,2-4H3
InChIKey
MOWPBNFGGOHZRW-UHFFFAOYSA-N
Compound name
6,6-dimethylhept-1-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

138.10446 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 134.3
[M+Na]+ 161.09368 143.1
[M-H]- 137.09718 133.1
[M+NH4]+ 156.13828 153.6
[M+K]+ 177.06762 140.9
[M+H-H2O]+ 121.10172 124.8
[M+HCOO]- 183.10266 148.6
[M+CH3COO]- 197.11831 181.8
[M+Na-2H]- 159.07913 138.1
[M]+ 138.10391 128.6
[M]- 138.10501 128.6
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