CID 70207

922-80-5

Structural Information

Molecular Formula
C14H26O7S
SMILES
CCCCCOC(=O)CC(C(=O)OCCCCC)S(=O)(=O)O
InChI
InChI=1S/C14H26O7S/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2/h12H,3-11H2,1-2H3,(H,17,18,19)
InChIKey
CBCQTCPKFYFJEU-UHFFFAOYSA-N
Compound name
1,4-dioxo-1,4-dipentoxybutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1593
Patents

338.13992 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14720 178.1
[M+Na]+ 361.12914 181.3
[M-H]- 337.13264 175.7
[M+NH4]+ 356.17374 191.0
[M+K]+ 377.10308 180.0
[M+H-H2O]+ 321.13718 171.9
[M+HCOO]- 383.13812 190.2
[M+CH3COO]- 397.15377 204.5
[M+Na-2H]- 359.11459 175.9
[M]+ 338.13937 187.3
[M]- 338.14047 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe