CID 3070562

Brn 4486961

Structural Information

Molecular Formula
C12H11ClO3S
SMILES
COC(=O)CC1CC(=O)C2=C(S1)C=CC(=C2)Cl
InChI
InChI=1S/C12H11ClO3S/c1-16-12(15)6-8-5-10(14)9-4-7(13)2-3-11(9)17-8/h2-4,8H,5-6H2,1H3
InChIKey
UNEQMYZKPSTUEW-UHFFFAOYSA-N
Compound name
methyl 2-(6-chloro-4-oxo-2,3-dihydrothiochromen-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.01175 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.01903 154.5
[M+Na]+ 293.00097 167.7
[M+NH4]+ 288.04557 163.7
[M+K]+ 308.97491 158.7
[M-H]- 269.00447 156.8
[M+Na-2H]- 290.98642 159.3
[M]+ 270.01120 157.8
[M]- 270.01230 157.8
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.