CID 32886

4-chloro-o-xylene

Structural Information

Molecular Formula
C8H9Cl
SMILES
CC1=C(C=C(C=C1)Cl)C
InChI
InChI=1S/C8H9Cl/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3
InChIKey
HNQLMBJUMVLFCF-UHFFFAOYSA-N
Compound name
4-chloro-1,2-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2164
Patents

140.03928 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.046556 123.5
[M+Na]+ 163.028498 134.1
[M-H]- 139.032004 127.8
[M+NH4]+ 158.073103 146.8
[M+K]+ 179.002438 130.6
[M+H-H2O]+ 123.036540 119.7
[M+HCOO]- 185.037481 143.9
[M+CH3COO]- 199.053131 174.6
[M+Na-2H]- 161.013946 130.7
[M]+ 140.03873142 125.8
[M]- 140.03982858 125.8
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