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]+ 243.068556 152.0
[M+Na]+ 265.050498 158.8
[M-H]- 241.054004 154.1
[M+NH4]+ 260.095103 169.0
[M+K]+ 281.024438 155.5
[M+H-H2O]+ 225.058540 146.2
[M+HCOO]- 287.059481 168.0
[M+CH3COO]- 301.075131 185.3
[M+Na-2H]- 263.035946 155.2
[M]+ 242.06073142 155.4
[M]- 242.06182858 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.