CID 16078986

Mrs 2578

Structural Information

Molecular Formula
C20H20N6S4
SMILES
C1=CC(=CC(=C1)N=C=S)NC(=S)NCCCCNC(=S)NC2=CC(=CC=C2)N=C=S
InChI
InChI=1S/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30)
InChIKey
QOHNRGHTJPFMSL-UHFFFAOYSA-N
Compound name
1-(3-isothiocyanatophenyl)-3-[4-[(3-isothiocyanatophenyl)carbamothioylamino]butyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

39
Patents

472.06323 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.07051 191.4
[M+Na]+ 495.05245 196.1
[M+NH4]+ 490.09705 196.9
[M+K]+ 511.02639 183.7
[M-H]- 471.05595 197.0
[M+Na-2H]- 493.03790 197.4
[M]+ 472.06268 194.8
[M]- 472.06378 194.8
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