CID 84143

2-allyl-4-chlorophenol

Structural Information

Molecular Formula
C9H9ClO
SMILES
C=CCC1=C(C=CC(=C1)Cl)O
InChI
InChI=1S/C9H9ClO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3H2
InChIKey
NQZKLVHWFYHXGH-UHFFFAOYSA-N
Compound name
4-chloro-2-prop-2-enylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

168.0342 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.041476 131.1
[M+Na]+ 191.023418 141.1
[M-H]- 167.026924 133.8
[M+NH4]+ 186.068023 152.4
[M+K]+ 206.997358 136.2
[M+H-H2O]+ 151.031460 127.2
[M+HCOO]- 213.032401 150.1
[M+CH3COO]- 227.048051 175.9
[M+Na-2H]- 189.008866 137.1
[M]+ 168.03365142 132.6
[M]- 168.03474858 132.6
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