CID 38851

41363-50-2

Structural Information

Molecular Formula
C18H20O5S
SMILES
CC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)OCCCS(=O)(=O)O
InChI
InChI=1S/C18H20O5S/c1-14(18(19)23-12-5-13-24(20,21)22)15-8-10-17(11-9-15)16-6-3-2-4-7-16/h2-4,6-11,14H,5,12-13H2,1H3,(H,20,21,22)
InChIKey
MGQFZUJXQCNRQJ-UHFFFAOYSA-N
Compound name
3-[2-(4-phenylphenyl)propanoyloxy]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.10315 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.110426 180.1
[M+Na]+ 371.092368 185.4
[M-H]- 347.095874 185.0
[M+NH4]+ 366.136973 192.3
[M+K]+ 387.066308 181.5
[M+H-H2O]+ 331.100410 172.4
[M+HCOO]- 393.101351 194.4
[M+CH3COO]- 407.117001 205.7
[M+Na-2H]- 369.077816 181.1
[M]+ 348.10260142 184.4
[M]- 348.10369858 184.4
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.