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

645
Patents

226.11244 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.119716 151.1
[M+Na]+ 249.101658 159.1
[M-H]- 225.105164 153.1
[M+NH4]+ 244.146263 170.2
[M+K]+ 265.075598 153.8
[M+H-H2O]+ 209.109700 146.3
[M+HCOO]- 271.110641 168.6
[M+CH3COO]- 285.126291 188.9
[M+Na-2H]- 247.087106 154.9
[M]+ 226.11189142 154.8
[M]- 226.11298858 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