CID 6477737

Nsc618857

Structural Information

Molecular Formula
C21H21NOS2
SMILES
CSC1=CC=C(C=C1)/C=C/2\CNC/C(=C/C3=CC=C(C=C3)SC)/C2=O
InChI
InChI=1S/C21H21NOS2/c1-24-19-7-3-15(4-8-19)11-17-13-22-14-18(21(17)23)12-16-5-9-20(25-2)10-6-16/h3-12,22H,13-14H2,1-2H3/b17-11-,18-12+
InChIKey
YFMYNOUCTKNNOG-MJZABRMRSA-N
Compound name
(3Z,5E)-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.10645 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11373 183.8
[M+Na]+ 390.09567 190.4
[M-H]- 366.09917 189.5
[M+NH4]+ 385.14027 195.0
[M+K]+ 406.06961 180.4
[M+H-H2O]+ 350.10371 175.5
[M+HCOO]- 412.10465 190.8
[M+CH3COO]- 426.12030 192.0
[M+Na-2H]- 388.08112 180.6
[M]+ 367.10590 181.1
[M]- 367.10700 181.1
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

No patent data available for this compound.