CID 90341

Lithium bis(2-hydroxyethyl) 5-sulfoisophthalate

Structural Information

Molecular Formula
C12H14O9S
SMILES
C1=C(C=C(C=C1C(=O)OCCO)S(=O)(=O)O)C(=O)OCCO
InChI
InChI=1S/C12H14O9S/c13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19/h5-7,13-14H,1-4H2,(H,17,18,19)
InChIKey
ZZCGIOXIFVEBPK-UHFFFAOYSA-N
Compound name
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

335
Patents

334.03586 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.04314 170.5
[M+Na]+ 357.02508 176.8
[M+NH4]+ 352.06968 172.5
[M+K]+ 372.99902 174.9
[M-H]- 333.02858 165.6
[M+Na-2H]- 355.01053 170.3
[M]+ 334.03531 169.8
[M]- 334.03641 169.8
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

patents stripe