CID 473270

Hi-280

Structural Information

Molecular Formula
C17H21NOS2
SMILES
CC(C)C1=C(C=C(NC1=O)SCSC)CC2=CC=CC=C2
InChI
InChI=1S/C17H21NOS2/c1-12(2)16-14(9-13-7-5-4-6-8-13)10-15(18-17(16)19)21-11-20-3/h4-8,10,12H,9,11H2,1-3H3,(H,18,19)
InChIKey
CCFCAWLPLYLQBS-UHFFFAOYSA-N
Compound name
4-benzyl-6-(methylsulfanylmethylsulfanyl)-3-propan-2-yl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

92
Patents

319.10645 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11373 169.4
[M+Na]+ 342.09567 177.3
[M-H]- 318.09917 173.1
[M+NH4]+ 337.14027 183.0
[M+K]+ 358.06961 169.5
[M+H-H2O]+ 302.10371 162.0
[M+HCOO]- 364.10465 178.7
[M+CH3COO]- 378.12030 204.6
[M+Na-2H]- 340.08112 167.7
[M]+ 319.10590 172.5
[M]- 319.10700 172.5
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