CID 6428570

1,5-octadien-3-ol

Structural Information

Molecular Formula
C8H14O
SMILES
CC/C=C/CC(C=C)O
InChI
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4-6,8-9H,2-3,7H2,1H3/b6-5+
InChIKey
APFBWMGEGSELQP-AATRIKPKSA-N
Compound name
(5E)-octa-1,5-dien-3-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

339
Patents

126.10446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 129.2
[M+Na]+ 149.09368 135.7
[M-H]- 125.09718 128.0
[M+NH4]+ 144.13828 150.9
[M+K]+ 165.06762 133.8
[M+H-H2O]+ 109.10172 125.1
[M+HCOO]- 171.10266 150.6
[M+CH3COO]- 185.11831 170.9
[M+Na-2H]- 147.07913 133.6
[M]+ 126.10391 128.7
[M]- 126.10501 128.7
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