CID 5272993

1-propyl-3-[2-[[2-(propylcarbamothioylamino)phenyl]diselanyl]phenyl]thiourea

Structural Information

Molecular Formula
C20H26N4S2Se2
SMILES
CCCNC(=S)NC1=CC=CC=C1[Se][Se]C2=CC=CC=C2NC(=S)NCCC
InChI
InChI=1S/C20H26N4S2Se2/c1-3-13-21-19(25)23-15-9-5-7-11-17(15)27-28-18-12-8-6-10-16(18)24-20(26)22-14-4-2/h5-12H,3-4,13-14H2,1-2H3,(H2,21,23,25)(H2,22,24,26)
InChIKey
AWYFKXOLPXWNNS-UHFFFAOYSA-N
Compound name
1-propyl-3-[2-[[2-(propylcarbamothioylamino)phenyl]diselanyl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.9929 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.00018 217.6
[M+Na]+ 568.98212 218.4
[M-H]- 544.98562 220.7
[M+NH4]+ 564.02672 226.0
[M+K]+ 584.95606 208.9
[M+H-H2O]+ 528.99016 206.6
[M+HCOO]- 590.99110 228.8
[M+CH3COO]- 605.00675 237.5
[M+Na-2H]- 566.96757 214.8
[M]+ 545.99235 217.1
[M]- 545.99345 217.1
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.