CID 1271002

403811-55-2

Structural Information

Molecular Formula
C12H11NOS2
SMILES
CCC1=CC=C(C=C1)/C=C/2\C(=O)NC(=S)S2
InChI
InChI=1S/C12H11NOS2/c1-2-8-3-5-9(6-4-8)7-10-11(14)13-12(15)16-10/h3-7H,2H2,1H3,(H,13,14,15)/b10-7+
InChIKey
SVXDHPADAXBMFB-JXMROGBWSA-N
Compound name
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

74
References

93
Patents

249.02821 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.03549 153.5
[M+Na]+ 272.01743 163.0
[M-H]- 248.02093 157.8
[M+NH4]+ 267.06203 171.9
[M+K]+ 287.99137 155.9
[M+H-H2O]+ 232.02547 148.0
[M+HCOO]- 294.02641 164.0
[M+CH3COO]- 308.04206 187.5
[M+Na-2H]- 270.00288 150.5
[M]+ 249.02766 152.6
[M]- 249.02876 152.6
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