CID 29359

4-chloro-2-heptylphenol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1075
Patents

226.11244 Da
Monoisotopic Mass

5.7
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

literature stripe

Patent stripe

patents stripe