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

2
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

patents stripe