CID 518812

Propargyl sulfide

Structural Information

Molecular Formula
C6H6S
SMILES
C#CCSCC#C
InChI
InChI=1S/C6H6S/c1-3-5-7-6-4-2/h1-2H,5-6H2
InChIKey
XPTMJJIPRSWBDK-UHFFFAOYSA-N
Compound name
3-prop-2-ynylsulfanylprop-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

272
Patents

110.01902 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.02630 137.5
[M+Na]+ 133.00824 148.3
[M-H]- 109.01174 140.0
[M+NH4]+ 128.05284 153.4
[M+K]+ 148.98218 146.2
[M+H-H2O]+ 93.016280 125.1
[M+HCOO]- 155.01722 144.5
[M+CH3COO]- 169.03287 199.9
[M+Na-2H]- 130.99369 138.8
[M]+ 110.01847 131.3
[M]- 110.01957 131.3
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