CID 21118200

Bojbbqcykgrzpd-uhfffaoysa-m

Structural Information

Molecular Formula
C15H30O7S
SMILES
CCCCCCCCCCC(C(=O)OC(CO)CO)S(=O)(=O)O
InChI
InChI=1S/C15H30O7S/c1-2-3-4-5-6-7-8-9-10-14(23(19,20)21)15(18)22-13(11-16)12-17/h13-14,16-17H,2-12H2,1H3,(H,19,20,21)
InChIKey
GQWMKQHMKVSKNR-UHFFFAOYSA-N
Compound name
1-(1,3-dihydroxypropan-2-yloxy)-1-oxododecane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.17123 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.178506 183.9
[M+Na]+ 377.160448 185.2
[M-H]- 353.163954 178.1
[M+NH4]+ 372.205053 194.5
[M+K]+ 393.134388 182.6
[M+H-H2O]+ 337.168490 177.7
[M+HCOO]- 399.169431 192.3
[M+CH3COO]- 413.185081 204.2
[M+Na-2H]- 375.145896 180.3
[M]+ 354.17068142 190.3
[M]- 354.17177858 190.3
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.