CID 202810

13364-81-3

Structural Information

Molecular Formula
C12H10O4S
SMILES
CC(=O)OC1(C(=O)C2=CC=CC=C2C1=O)SC
InChI
InChI=1S/C12H10O4S/c1-7(13)16-12(17-2)10(14)8-5-3-4-6-9(8)11(12)15/h3-6H,1-2H3
InChIKey
SSPJZFOVUODOMH-UHFFFAOYSA-N
Compound name
(2-methylsulfanyl-1,3-dioxoinden-2-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.02998 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.03726 154.5
[M+Na]+ 273.01920 165.2
[M+NH4]+ 268.06380 163.6
[M+K]+ 288.99314 157.9
[M-H]- 249.02270 155.0
[M+Na-2H]- 271.00465 158.9
[M]+ 250.02943 156.6
[M]- 250.03053 156.6
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.