CID 4644896

1,9-diphenyl-2,5,8-trithiotriurea

Structural Information

Molecular Formula
C15H16N6S3
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=S)NNC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C15H16N6S3/c22-13(16-11-7-3-1-4-8-11)18-20-15(24)21-19-14(23)17-12-9-5-2-6-10-12/h1-10H,(H2,16,18,22)(H2,17,19,23)(H2,20,21,24)
InChIKey
HPOACVFJDLMVFC-UHFFFAOYSA-N
Compound name
1,3-bis(phenylcarbamothioylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.05984 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.06712 174.5
[M+Na]+ 399.04906 176.3
[M-H]- 375.05256 177.5
[M+NH4]+ 394.09366 184.1
[M+K]+ 415.02300 166.2
[M+H-H2O]+ 359.05710 165.3
[M+HCOO]- 421.05804 183.7
[M+CH3COO]- 435.07369 222.9
[M+Na-2H]- 397.03451 179.7
[M]+ 376.05929 167.5
[M]- 376.06039 167.5
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.