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 153.3
[M+Na]+ 293.00097 162.3
[M-H]- 269.00447 158.0
[M+NH4]+ 288.04557 172.5
[M+K]+ 308.97491 157.9
[M+H-H2O]+ 253.00901 148.8
[M+HCOO]- 315.00995 164.2
[M+CH3COO]- 329.02560 194.1
[M+Na-2H]- 290.98642 155.2
[M]+ 270.01120 158.1
[M]- 270.01230 158.1
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.