CID 29356

2-chloro-4-heptylphenol

Structural Information

Molecular Formula
C13H19ClO
SMILES
CCCCCCCC1=CC(=C(C=C1)O)Cl
InChI
InChI=1S/C13H19ClO/c1-2-3-4-5-6-7-11-8-9-13(15)12(14)10-11/h8-10,15H,2-7H2,1H3
InChIKey
WKGVLAKHOLNXOP-UHFFFAOYSA-N
Compound name
2-chloro-4-heptylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

632
Patents

226.11244 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.11972 151.1
[M+Na]+ 249.10166 159.1
[M-H]- 225.10516 153.1
[M+NH4]+ 244.14626 170.2
[M+K]+ 265.07560 153.8
[M+H-H2O]+ 209.10970 146.3
[M+HCOO]- 271.11064 168.6
[M+CH3COO]- 285.12629 188.9
[M+Na-2H]- 247.08711 154.9
[M]+ 226.11189 154.8
[M]- 226.11299 154.8
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

patents stripe