CID 11083858

Hepta-1,6-dien-3-ol

Structural Information

Molecular Formula
C7H12O
SMILES
C=CCCC(C=C)O
InChI
InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h3-4,7-8H,1-2,5-6H2
InChIKey
UCCNWJJCBGANDL-UHFFFAOYSA-N
Compound name
hepta-1,6-dien-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

112.08881 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 124.4
[M+Na]+ 135.07803 131.2
[M-H]- 111.08153 123.3
[M+NH4]+ 130.12263 146.5
[M+K]+ 151.05197 129.5
[M+H-H2O]+ 95.086070 120.4
[M+HCOO]- 157.08701 146.0
[M+CH3COO]- 171.10266 168.5
[M+Na-2H]- 133.06348 129.3
[M]+ 112.08826 123.5
[M]- 112.08936 123.5
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