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
1
Annotation Hits

0
References

186
Patents

172.01135 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.01863 128.6
[M+Na]+ 195.00057 140.1
[M-H]- 171.00407 133.6
[M+NH4]+ 190.04517 151.5
[M+K]+ 210.97451 135.8
[M+H-H2O]+ 155.00861 125.0
[M+HCOO]- 217.00955 143.6
[M+CH3COO]- 231.02520 179.5
[M+Na-2H]- 192.98602 131.6
[M]+ 172.01080 133.3
[M]- 172.01190 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