CID 3070837

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

Structural Information

Molecular Formula
C14H16N4OS3
SMILES
CCCC(=O)SC1=NN=C(S1)NC(=S)NC2=CC=C(C=C2)C
InChI
InChI=1S/C14H16N4OS3/c1-3-4-11(19)21-14-18-17-13(22-14)16-12(20)15-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3,(H2,15,16,17,20)
InChIKey
VCATYZSKEOTEHR-UHFFFAOYSA-N
Compound name
S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0486 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.05588 175.5
[M+Na]+ 375.03782 183.0
[M-H]- 351.04132 178.6
[M+NH4]+ 370.08242 187.9
[M+K]+ 391.01176 174.7
[M+H-H2O]+ 335.04586 168.1
[M+HCOO]- 397.04680 181.8
[M+CH3COO]- 411.06245 212.2
[M+Na-2H]- 373.02327 173.9
[M]+ 352.04805 176.9
[M]- 352.04915 176.9
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.