CID 84191

Methyl 2-(phenylsulfinyl)acetate

Structural Information

Molecular Formula
C9H10O3S
SMILES
COC(=O)CS(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H10O3S/c1-12-9(10)7-13(11)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
JPPXZUDQIXZLIL-UHFFFAOYSA-N
Compound name
methyl 2-(benzenesulfinyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

94
Patents

198.03506 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 139.8
[M+Na]+ 221.02428 147.2
[M-H]- 197.02778 143.7
[M+NH4]+ 216.06888 159.4
[M+K]+ 236.99822 145.5
[M+H-H2O]+ 181.03232 133.8
[M+HCOO]- 243.03326 158.1
[M+CH3COO]- 257.04891 180.5
[M+Na-2H]- 219.00973 142.4
[M]+ 198.03451 143.4
[M]- 198.03561 143.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe