CID 87875

4-heptylresorcinol

Structural Information

Molecular Formula
C13H20O2
SMILES
CCCCCCCC1=C(C=C(C=C1)O)O
InChI
InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-9-12(14)10-13(11)15/h8-10,14-15H,2-7H2,1H3
InChIKey
PFPZRMUCMKVUEX-UHFFFAOYSA-N
Compound name
4-heptylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

261
Patents

208.14633 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 149.0
[M+Na]+ 231.13555 155.7
[M-H]- 207.13905 149.8
[M+NH4]+ 226.18015 167.1
[M+K]+ 247.10949 152.1
[M+H-H2O]+ 191.14359 143.4
[M+HCOO]- 253.14453 169.7
[M+CH3COO]- 267.16018 184.5
[M+Na-2H]- 229.12100 152.7
[M]+ 208.14578 150.3
[M]- 208.14688 150.3
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

patents stripe