CID 1640460

5-benzylidine-3-rhodaninehexanoic acid

Structural Information

Molecular Formula
C16H17NO3S2
SMILES
C1=CC=C(C=C1)/C=C/2\C(=O)N(C(=S)S2)CCCCCC(=O)O
InChI
InChI=1S/C16H17NO3S2/c18-14(19)9-5-2-6-10-17-15(20)13(22-16(17)21)11-12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,18,19)/b13-11+
InChIKey
RBQYTRMRAMKNBT-ACCUITESSA-N
Compound name
6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.06497 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07225 177.0
[M+Na]+ 358.05419 183.9
[M-H]- 334.05769 180.4
[M+NH4]+ 353.09879 191.3
[M+K]+ 374.02813 176.7
[M+H-H2O]+ 318.06223 170.6
[M+HCOO]- 380.06317 185.6
[M+CH3COO]- 394.07882 203.3
[M+Na-2H]- 356.03964 171.8
[M]+ 335.06442 178.8
[M]- 335.06552 178.8
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.