CID 56638459

2,5-heptadien-1-ol

Structural Information

Molecular Formula
C7H12O
SMILES
CC=CCC=CCO
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3
InChIKey
ZKKRKBOEKNOTPX-UHFFFAOYSA-N
Compound name
hepta-2,5-dien-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

10
Patents

112.08881 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 124.4
[M+Na]+ 135.078028 131.5
[M-H]- 111.081534 123.2
[M+NH4]+ 130.122633 146.8
[M+K]+ 151.051968 129.5
[M+H-H2O]+ 95.086070 120.4
[M+HCOO]- 157.087011 147.0
[M+CH3COO]- 171.102661 166.3
[M+Na-2H]- 133.063476 130.6
[M]+ 112.08826142 124.0
[M]- 112.08935858 124.0
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