CID 231993

5-hexylbenzene-1,3-diol

Structural Information

Molecular Formula
C12H18O2
SMILES
CCCCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-11(13)9-12(14)8-10/h7-9,13-14H,2-6H2,1H3
InChIKey
XECRVULUEJSGBY-UHFFFAOYSA-N
Compound name
5-hexylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

194.13068 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 144.3
[M+Na]+ 217.11990 156.4
[M+NH4]+ 212.16450 152.2
[M+K]+ 233.09384 149.7
[M-H]- 193.12340 145.7
[M+Na-2H]- 215.10535 149.8
[M]+ 194.13013 146.3
[M]- 194.13123 146.3
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

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