CID 97871

Heptane-3,4-diol

Structural Information

Molecular Formula
C7H16O2
SMILES
CCCC(C(CC)O)O
InChI
InChI=1S/C7H16O2/c1-3-5-7(9)6(8)4-2/h6-9H,3-5H2,1-2H3
InChIKey
ZNZZFXONMYVVGZ-UHFFFAOYSA-N
Compound name
heptane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

797
Patents

132.11504 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.122316 131.9
[M+Na]+ 155.104258 137.4
[M-H]- 131.107764 129.3
[M+NH4]+ 150.148863 152.6
[M+K]+ 171.078198 137.0
[M+H-H2O]+ 115.112300 127.7
[M+HCOO]- 177.113241 150.8
[M+CH3COO]- 191.128891 170.5
[M+Na-2H]- 153.089706 134.8
[M]+ 132.11449142 131.3
[M]- 132.11558858 131.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.