CID 70756

4-chloro-2,5-xylenol

Structural Information

Molecular Formula
C8H9ClO
SMILES
CC1=CC(=C(C=C1Cl)C)O
InChI
InChI=1S/C8H9ClO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3
InChIKey
MMRJLQJSFOSVAM-UHFFFAOYSA-N
Compound name
4-chloro-2,5-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

94
Patents

156.0342 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04148 126.8
[M+Na]+ 179.02342 137.9
[M-H]- 155.02692 130.2
[M+NH4]+ 174.06802 149.0
[M+K]+ 194.99736 134.0
[M+H-H2O]+ 139.03146 123.4
[M+HCOO]- 201.03240 146.0
[M+CH3COO]- 215.04805 175.0
[M+Na-2H]- 177.00887 132.8
[M]+ 156.03365 129.1
[M]- 156.03475 129.1
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