CID 3004377

Nsc649018

Structural Information

Molecular Formula
C14H14N2OS3
SMILES
CN\1CCCS/C1=C/2\C(=O)N(C(=S)S2)C3=CC=CC=C3
InChI
InChI=1S/C14H14N2OS3/c1-15-8-5-9-19-13(15)11-12(17)16(14(18)20-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/b13-11+
InChIKey
LKGVMWQXJNJISS-ACCUITESSA-N
Compound name
(5E)-5-(3-methyl-1,3-thiazinan-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.02682 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.03410 170.4
[M+Na]+ 345.01604 179.1
[M-H]- 321.01954 176.2
[M+NH4]+ 340.06064 184.8
[M+K]+ 360.98998 170.9
[M+H-H2O]+ 305.02408 164.4
[M+HCOO]- 367.02502 172.7
[M+CH3COO]- 381.04067 179.6
[M+Na-2H]- 343.00149 165.3
[M]+ 322.02627 166.3
[M]- 322.02737 166.3
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.