CID 4193353

Methyl 3-(phenylsulfonyl)propionate

Structural Information

Molecular Formula
C10H12O4S
SMILES
COC(=O)CCS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C10H12O4S/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
WWSDWMABULBZIZ-UHFFFAOYSA-N
Compound name
methyl 3-(benzenesulfonyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.04562 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05290 147.3
[M+Na]+ 251.03484 155.1
[M-H]- 227.03834 151.2
[M+NH4]+ 246.07944 165.7
[M+K]+ 267.00878 153.0
[M+H-H2O]+ 211.04288 141.5
[M+HCOO]- 273.04382 165.2
[M+CH3COO]- 287.05947 184.2
[M+Na-2H]- 249.02029 151.5
[M]+ 228.04507 152.2
[M]- 228.04617 152.2
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

No patent data available for this compound.