CID 11617

Diallyl sulfide

Structural Information

Molecular Formula
C6H10S
SMILES
C=CCSCC=C
InChI
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
InChIKey
UBJVUCKUDDKUJF-UHFFFAOYSA-N
Compound name
3-prop-2-enylsulfanylprop-1-ene
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

690
References

25632
Patents

114.05032 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.05760 121.3
[M+Na]+ 137.03954 129.3
[M-H]- 113.04304 122.0
[M+NH4]+ 132.08414 144.7
[M+K]+ 153.01348 127.0
[M+H-H2O]+ 97.047580 117.0
[M+HCOO]- 159.04852 140.0
[M+CH3COO]- 173.06417 169.5
[M+Na-2H]- 135.02499 124.8
[M]+ 114.04977 123.3
[M]- 114.05087 123.3
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