CID 62599

6001-97-4

Structural Information

Molecular Formula
C16H30O7S
SMILES
CCCCC(C)OC(=O)CC(C(=O)OC(C)CCCC)S(=O)(=O)O
InChI
InChI=1S/C16H30O7S/c1-5-7-9-12(3)22-15(17)11-14(24(19,20)21)16(18)23-13(4)10-8-6-2/h12-14H,5-11H2,1-4H3,(H,19,20,21)
InChIKey
OACSODIYJOSDII-UHFFFAOYSA-N
Compound name
1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1023
Patents

366.17123 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17851 185.7
[M+Na]+ 389.16045 187.5
[M-H]- 365.16395 183.0
[M+NH4]+ 384.20505 201.8
[M+K]+ 405.13439 187.0
[M+H-H2O]+ 349.16849 179.6
[M+HCOO]- 411.16943 199.6
[M+CH3COO]- 425.18508 212.1
[M+Na-2H]- 387.14590 180.6
[M]+ 366.17068 194.4
[M]- 366.17178 194.4
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