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]+ 339.04028 171.3
[M+Na]+ 361.02222 178.6
[M-H]- 337.02572 174.4
[M+NH4]+ 356.06682 184.1
[M+K]+ 376.99616 170.6
[M+H-H2O]+ 321.03026 163.9
[M+HCOO]- 383.03120 178.1
[M+CH3COO]- 397.04685 208.3
[M+Na-2H]- 359.00767 170.8
[M]+ 338.03245 172.0
[M]- 338.03355 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.