CID 13812353

1-(4-chlorophenyl)ethane-1-thiol

Structural Information

Molecular Formula
C8H9ClS
SMILES
CC(C1=CC=C(C=C1)Cl)S
InChI
InChI=1S/C8H9ClS/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3
InChIKey
PXILIQKXAPCUPZ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

53
Patents

172.01135 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.01863 130.0
[M+Na]+ 195.00057 139.5
[M-H]- 171.00407 134.4
[M+NH4]+ 190.04517 152.3
[M+K]+ 210.97451 135.6
[M+H-H2O]+ 155.00861 126.0
[M+HCOO]- 217.00955 144.1
[M+CH3COO]- 231.02520 178.1
[M+Na-2H]- 192.98602 133.2
[M]+ 172.01080 133.4
[M]- 172.01190 133.4
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