CID 175044

72361-57-0

Structural Information

Molecular Formula
C10H22O8S2
SMILES
C(CCS(=O)(=O)O)COCCOCCCCS(=O)(=O)O
InChI
InChI=1S/C10H22O8S2/c11-19(12,13)9-3-1-5-17-7-8-18-6-2-4-10-20(14,15)16/h1-10H2,(H,11,12,13)(H,14,15,16)
InChIKey
TWWOVNSPXYGLOD-UHFFFAOYSA-N
Compound name
4-[2-(4-sulfobutoxy)ethoxy]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

334.07562 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.08290 172.6
[M+Na]+ 357.06484 176.4
[M-H]- 333.06834 168.4
[M+NH4]+ 352.10944 184.5
[M+K]+ 373.03878 172.6
[M+H-H2O]+ 317.07288 166.4
[M+HCOO]- 379.07382 180.3
[M+CH3COO]- 393.08947 196.4
[M+Na-2H]- 355.05029 174.7
[M]+ 334.07507 181.3
[M]- 334.07617 181.3
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.