CID 3033725

Butanethioic acid, s-(5-((((4-chlorophenyl)amino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)ester

Structural Information

Molecular Formula
C13H13ClN4OS3
SMILES
CCCC(=O)SC1=NN=C(S1)NC(=S)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H13ClN4OS3/c1-2-3-10(19)21-13-18-17-12(22-13)16-11(20)15-9-6-4-8(14)5-7-9/h4-7H,2-3H2,1H3,(H2,15,16,17,20)
InChIKey
UPAUZTBMQUNKDT-UHFFFAOYSA-N
Compound name
S-[5-[(4-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.994 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.00128 177.0
[M+Na]+ 394.98322 185.2
[M-H]- 370.98672 180.6
[M+NH4]+ 390.02782 189.5
[M+K]+ 410.95716 176.2
[M+H-H2O]+ 354.99126 170.7
[M+HCOO]- 416.99220 179.3
[M+CH3COO]- 431.00785 212.8
[M+Na-2H]- 392.96867 175.6
[M]+ 371.99345 179.7
[M]- 371.99455 179.7
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.