CID 1565773

3-benzyl-5-benzylidenerhodanine

Structural Information

Molecular Formula
C17H13NOS2
SMILES
C1=CC=C(C=C1)CN2C(=O)/C(=C\C3=CC=CC=C3)/SC2=S
InChI
InChI=1S/C17H13NOS2/c19-16-15(11-13-7-3-1-4-8-13)21-17(20)18(16)12-14-9-5-2-6-10-14/h1-11H,12H2/b15-11+
InChIKey
ZFDOUJFPZLIHAH-RVDMUPIBSA-N
Compound name
(5E)-3-benzyl-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.04385 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05113 170.5
[M+Na]+ 334.03307 180.1
[M-H]- 310.03657 179.1
[M+NH4]+ 329.07767 186.8
[M+K]+ 350.00701 172.2
[M+H-H2O]+ 294.04111 163.6
[M+HCOO]- 356.04205 182.8
[M+CH3COO]- 370.05770 181.8
[M+Na-2H]- 332.01852 167.9
[M]+ 311.04330 170.7
[M]- 311.04440 170.7
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.