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]+ 349.11043 180.1
[M+Na]+ 371.09237 185.4
[M-H]- 347.09587 185.0
[M+NH4]+ 366.13697 192.3
[M+K]+ 387.06631 181.5
[M+H-H2O]+ 331.10041 172.4
[M+HCOO]- 393.10135 194.4
[M+CH3COO]- 407.11700 205.7
[M+Na-2H]- 369.07782 181.1
[M]+ 348.10260 184.4
[M]- 348.10370 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.