CID 91874121

4-chloro-3-sulfanylphenol

Structural Information

Molecular Formula
C6H5ClOS
SMILES
C1=CC(=C(C=C1O)S)Cl
InChI
InChI=1S/C6H5ClOS/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
InChIKey
PPPGGUWGGOHTKS-UHFFFAOYSA-N
Compound name
4-chloro-3-sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

159.97496 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.982236 124.3
[M+Na]+ 182.964178 135.3
[M-H]- 158.967684 127.9
[M+NH4]+ 178.008783 146.6
[M+K]+ 198.938118 131.0
[M+H-H2O]+ 142.972220 121.0
[M+HCOO]- 204.973161 138.8
[M+CH3COO]- 218.988811 171.7
[M+Na-2H]- 180.949626 128.6
[M]+ 159.97441142 127.5
[M]- 159.97550858 127.5
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