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 151.3
[M+Na]+ 273.01920 161.7
[M-H]- 249.02270 156.7
[M+NH4]+ 268.06380 174.3
[M+K]+ 288.99314 159.1
[M+H-H2O]+ 233.02724 147.3
[M+HCOO]- 295.02818 169.2
[M+CH3COO]- 309.04383 190.7
[M+Na-2H]- 271.00465 153.7
[M]+ 250.02943 157.5
[M]- 250.03053 157.5
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.