CID 44234709

887764-14-9

Structural Information

Molecular Formula
C16H16N2OS4
SMILES
CC(CCC(=O)N1CCSC1=S)(C#N)SC(=S)C2=CC=CC=C2
InChI
InChI=1S/C16H16N2OS4/c1-16(11-17,23-14(20)12-5-3-2-4-6-12)8-7-13(19)18-9-10-22-15(18)21/h2-6H,7-10H2,1H3
InChIKey
QIRXXBPLVZFBKV-UHFFFAOYSA-N
Compound name
[2-cyano-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-2-yl] benzenecarbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

380.01456 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.02184 205.2
[M+Na]+ 403.00378 213.8
[M-H]- 379.00728 208.5
[M+NH4]+ 398.04838 216.6
[M+K]+ 418.97772 205.7
[M+H-H2O]+ 363.01182 193.4
[M+HCOO]- 425.01276 199.4
[M+CH3COO]- 439.02841 220.6
[M+Na-2H]- 400.98923 200.7
[M]+ 380.01401 198.4
[M]- 380.01511 198.4
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

patents stripe