CID 4131667

Phenyl propargyl sulfide

Structural Information

Molecular Formula
C9H8S
SMILES
C#CCSC1=CC=CC=C1
InChI
InChI=1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKey
HXKVNRKJSSHQQY-UHFFFAOYSA-N
Compound name
prop-2-ynylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

257
Patents

148.03467 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.04195 132.8
[M+Na]+ 171.02389 143.8
[M-H]- 147.02739 136.0
[M+NH4]+ 166.06849 152.7
[M+K]+ 186.99783 139.5
[M+H-H2O]+ 131.03193 121.8
[M+HCOO]- 193.03287 146.9
[M+CH3COO]- 207.04852 182.7
[M+Na-2H]- 169.00934 136.8
[M]+ 148.03412 129.1
[M]- 148.03522 129.1
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