CID 3070840

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

Structural Information

Molecular Formula
C15H18N4O2S3
SMILES
CCCC(=O)SC1=NN=C(S1)NC(=S)NC2=CC=CC=C2OCC
InChI
InChI=1S/C15H18N4O2S3/c1-3-7-12(20)23-15-19-18-14(24-15)17-13(22)16-10-8-5-6-9-11(10)21-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17,18,22)
InChIKey
AWIIGHGZOHFAIY-UHFFFAOYSA-N
Compound name
S-[5-[(2-ethoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.0592 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.06648 182.5
[M+Na]+ 405.04842 189.1
[M-H]- 381.05192 185.4
[M+NH4]+ 400.09302 193.6
[M+K]+ 421.02236 181.2
[M+H-H2O]+ 365.05646 174.8
[M+HCOO]- 427.05740 188.8
[M+CH3COO]- 441.07305 217.0
[M+Na-2H]- 403.03387 181.0
[M]+ 382.05865 185.4
[M]- 382.05975 185.4
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.