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 152.0
[M+Na]+ 265.05050 158.8
[M-H]- 241.05400 154.1
[M+NH4]+ 260.09510 169.0
[M+K]+ 281.02444 155.5
[M+H-H2O]+ 225.05854 146.2
[M+HCOO]- 287.05948 168.0
[M+CH3COO]- 301.07513 185.3
[M+Na-2H]- 263.03595 155.2
[M]+ 242.06073 155.4
[M]- 242.06183 155.4
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.