CID 496246

Nsc683323

Structural Information

Molecular Formula
C13H24OS2
SMILES
CCCCCC(C(C)C=C1SCCCS1)O
InChI
InChI=1S/C13H24OS2/c1-3-4-5-7-12(14)11(2)10-13-15-8-6-9-16-13/h10-12,14H,3-9H2,1-2H3
InChIKey
DUKKPKIZMOMICQ-UHFFFAOYSA-N
Compound name
1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.12686 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13414 160.0
[M+Na]+ 283.11608 161.9
[M-H]- 259.11958 159.9
[M+NH4]+ 278.16068 176.3
[M+K]+ 299.09002 157.3
[M+H-H2O]+ 243.12412 153.9
[M+HCOO]- 305.12506 164.7
[M+CH3COO]- 319.14071 192.5
[M+Na-2H]- 281.10153 155.6
[M]+ 260.12631 157.7
[M]- 260.12741 157.7
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.