CID 3070835

S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate

Structural Information

Molecular Formula
C13H14N4OS3
SMILES
CCCC(=O)SC1=NN=C(S1)NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C13H14N4OS3/c1-2-6-10(18)20-13-17-16-12(21-13)15-11(19)14-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,14,15,16,19)
InChIKey
SSCDKBYSSUMQQN-UHFFFAOYSA-N
Compound name
S-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl] butanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.033 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.040276 171.3
[M+Na]+ 361.022218 178.6
[M-H]- 337.025724 174.4
[M+NH4]+ 356.066823 184.1
[M+K]+ 376.996158 170.6
[M+H-H2O]+ 321.030260 163.9
[M+HCOO]- 383.031201 178.1
[M+CH3COO]- 397.046851 208.3
[M+Na-2H]- 359.007666 170.8
[M]+ 338.03245142 172.0
[M]- 338.03354858 172.0
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.