CID 3046522

4,6,7-trichloro-5-methylthiophthalide

Structural Information

Molecular Formula
C9H5Cl3O2S
SMILES
CSC1=C(C2=C(C(=C1Cl)Cl)C(=O)OC2)Cl
InChI
InChI=1S/C9H5Cl3O2S/c1-15-8-5(10)3-2-14-9(13)4(3)6(11)7(8)12/h2H2,1H3
InChIKey
ZAVACFMYJJJUCG-UHFFFAOYSA-N
Compound name
4,6,7-trichloro-5-methylsulfanyl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.9076 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.91488 154.7
[M+Na]+ 304.89682 167.9
[M-H]- 280.90032 159.8
[M+NH4]+ 299.94142 175.1
[M+K]+ 320.87076 162.9
[M+H-H2O]+ 264.90486 153.3
[M+HCOO]- 326.90580 157.9
[M+CH3COO]- 340.92145 167.8
[M+Na-2H]- 302.88227 154.8
[M]+ 281.90705 162.2
[M]- 281.90815 162.2
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

No patent data available for this compound.