CID 3033723

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

Structural Information

Molecular Formula
C14H16N4O2S3
SMILES
CCCC(=O)SC1=NN=C(S1)NC(=S)NC2=CC=CC=C2OC
InChI
InChI=1S/C14H16N4O2S3/c1-3-6-11(19)22-14-18-17-13(23-14)16-12(21)15-9-7-4-5-8-10(9)20-2/h4-5,7-8H,3,6H2,1-2H3,(H2,15,16,17,21)
InChIKey
JWSNMVZGURQDFB-UHFFFAOYSA-N
Compound name
S-[5-[(2-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.04355 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.05083 178.8
[M+Na]+ 391.03277 185.9
[M-H]- 367.03627 181.9
[M+NH4]+ 386.07737 190.5
[M+K]+ 407.00671 178.1
[M+H-H2O]+ 351.04081 171.3
[M+HCOO]- 413.04175 185.4
[M+CH3COO]- 427.05740 214.2
[M+Na-2H]- 389.01822 177.7
[M]+ 368.04300 181.4
[M]- 368.04410 181.4
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.