CID 210099

2-chloro-4-(methylsulfonyl)phenol

Structural Information

Molecular Formula
C7H7ClO3S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)O)Cl
InChI
InChI=1S/C7H7ClO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
InChIKey
NKCJTSDDCIJRLT-UHFFFAOYSA-N
Compound name
2-chloro-4-methylsulfonylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

205.98044 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.98772 135.5
[M+Na]+ 228.96966 146.6
[M-H]- 204.97316 139.2
[M+NH4]+ 224.01426 155.7
[M+K]+ 244.94360 142.2
[M+H-H2O]+ 188.97770 132.1
[M+HCOO]- 250.97864 148.9
[M+CH3COO]- 264.99429 177.4
[M+Na-2H]- 226.95511 140.1
[M]+ 205.97989 140.0
[M]- 205.98099 140.0
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