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

382
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 167.7
[M+Na]+ 357.02508 173.2
[M-H]- 333.02858 167.0
[M+NH4]+ 352.06968 179.1
[M+K]+ 372.99902 171.4
[M+H-H2O]+ 317.03312 161.4
[M+HCOO]- 379.03406 180.3
[M+CH3COO]- 393.04971 196.2
[M+Na-2H]- 355.01053 168.8
[M]+ 334.03531 174.1
[M]- 334.03641 174.1
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