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

7
Patents

159.97496 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.98224 124.3
[M+Na]+ 182.96418 135.3
[M-H]- 158.96768 127.9
[M+NH4]+ 178.00878 146.6
[M+K]+ 198.93812 131.0
[M+H-H2O]+ 142.97222 121.0
[M+HCOO]- 204.97316 138.8
[M+CH3COO]- 218.98881 171.7
[M+Na-2H]- 180.94963 128.6
[M]+ 159.97441 127.5
[M]- 159.97551 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