CID 10376376

3,3-bis(methylsulfanyl)-1-(pyridin-3-yl)prop-2-en-1-one

Structural Information

Molecular Formula
C10H11NOS2
SMILES
CSC(=CC(=O)C1=CN=CC=C1)SC
InChI
InChI=1S/C10H11NOS2/c1-13-10(14-2)6-9(12)8-4-3-5-11-7-8/h3-7H,1-2H3
InChIKey
RERQKHGHVWXMAV-UHFFFAOYSA-N
Compound name
3,3-bis(methylsulfanyl)-1-pyridin-3-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

225.02821 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03549 145.8
[M+Na]+ 248.01743 153.1
[M-H]- 224.02093 147.7
[M+NH4]+ 243.06203 163.2
[M+K]+ 263.99137 148.5
[M+H-H2O]+ 208.02547 139.2
[M+HCOO]- 270.02641 156.2
[M+CH3COO]- 284.04206 186.9
[M+Na-2H]- 246.00288 145.7
[M]+ 225.02766 148.1
[M]- 225.02876 148.1
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

patents stripe