CID 17912434

2-(3-phenylpropanesulfonyl)acetic acid

Structural Information

Molecular Formula
C11H14O4S
SMILES
C1=CC=C(C=C1)CCCS(=O)(=O)CC(=O)O
InChI
InChI=1S/C11H14O4S/c12-11(13)9-16(14,15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
InChIKey
YLNFNPCLXMTRDH-UHFFFAOYSA-N
Compound name
2-(3-phenylpropylsulfonyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.06128 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06856 153.0
[M+Na]+ 265.05050 162.8
[M+NH4]+ 260.09510 159.3
[M+K]+ 281.02444 156.4
[M-H]- 241.05400 152.3
[M+Na-2H]- 263.03595 157.1
[M]+ 242.06073 154.4
[M]- 242.06183 154.4
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.