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]+ 251.037256 151.3
[M+Na]+ 273.019198 161.7
[M-H]- 249.022704 156.7
[M+NH4]+ 268.063803 174.3
[M+K]+ 288.993138 159.1
[M+H-H2O]+ 233.027240 147.3
[M+HCOO]- 295.028181 169.2
[M+CH3COO]- 309.043831 190.7
[M+Na-2H]- 271.004646 153.7
[M]+ 250.02943142 157.5
[M]- 250.03052858 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.