CID 44597

5-methyl-7-phenyl-3h-1,2-dithiepin-3-thione

Structural Information

Molecular Formula
C12H10S3
SMILES
CC1=CC(=S)SSC(=C1)C2=CC=CC=C2
InChI
InChI=1S/C12H10S3/c1-9-7-11(14-15-12(13)8-9)10-5-3-2-4-6-10/h2-8H,1H3
InChIKey
YFMMVIZCEJDSLW-UHFFFAOYSA-N
Compound name
5-methyl-7-phenyldithiepine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.99446 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.00174 150.5
[M+Na]+ 272.98368 162.0
[M+NH4]+ 268.02828 160.4
[M+K]+ 288.95762 150.7
[M-H]- 248.98718 155.9
[M+Na-2H]- 270.96913 157.4
[M]+ 249.99391 155.3
[M]- 249.99501 155.3
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

No patent data available for this compound.