CID 201683

4-octylresorcinol

Structural Information

Molecular Formula
C14H22O2
SMILES
CCCCCCCCC1=C(C=C(C=C1)O)O
InChI
InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-12-9-10-13(15)11-14(12)16/h9-11,15-16H,2-8H2,1H3
InChIKey
JPUHXNRAGDKQRD-UHFFFAOYSA-N
Compound name
4-octylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

941
Patents

222.16199 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 153.6
[M+Na]+ 245.15121 159.9
[M-H]- 221.15471 154.2
[M+NH4]+ 240.19581 171.1
[M+K]+ 261.12515 156.0
[M+H-H2O]+ 205.15925 147.8
[M+HCOO]- 267.16019 173.9
[M+CH3COO]- 281.17584 187.5
[M+Na-2H]- 243.13666 156.7
[M]+ 222.16144 155.2
[M]- 222.16254 155.2
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