CID 511671

Cyclododecoxymethanedithioic acid

Structural Information

Molecular Formula
C13H24OS2
SMILES
C1CCCCCC(CCCCC1)OC(=S)S
InChI
InChI=1S/C13H24OS2/c15-13(16)14-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2,(H,15,16)
InChIKey
VTQIPUHLUQFCCW-UHFFFAOYSA-N
Compound name
cyclododecyloxymethanedithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

260.12686 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13414 157.8
[M+Na]+ 283.11608 159.9
[M-H]- 259.11958 157.4
[M+NH4]+ 278.16068 172.2
[M+K]+ 299.09002 157.5
[M+H-H2O]+ 243.12412 155.1
[M+HCOO]- 305.12506 162.9
[M+CH3COO]- 319.14071 186.7
[M+Na-2H]- 281.10153 153.7
[M]+ 260.12631 150.2
[M]- 260.12741 150.2
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.