CID 108862

4-chloro-2,5-dimethylbenzenethiol

Structural Information

Molecular Formula
C8H9ClS
SMILES
CC1=CC(=C(C=C1Cl)C)S
InChI
InChI=1S/C8H9ClS/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3
InChIKey
OJYSHGUXHULIBN-UHFFFAOYSA-N
Compound name
4-chloro-2,5-dimethylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

200
Patents

172.01135 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.018626 128.6
[M+Na]+ 195.000568 140.1
[M-H]- 171.004074 133.6
[M+NH4]+ 190.045173 151.5
[M+K]+ 210.974508 135.8
[M+H-H2O]+ 155.008610 125.0
[M+HCOO]- 217.009551 143.6
[M+CH3COO]- 231.025201 179.5
[M+Na-2H]- 192.986016 131.6
[M]+ 172.01080142 133.3
[M]- 172.01189858 133.3
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