CID 3070842

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

Structural Information

Molecular Formula
C13H13BrN4OS3
SMILES
CCCC(=O)SC1=NN=C(S1)NC(=S)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H13BrN4OS3/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
ZIQSOOILEPNPAT-UHFFFAOYSA-N
Compound name
S-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.94348 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.95076 156.9
[M+Na]+ 438.93270 168.7
[M-H]- 414.93620 163.0
[M+NH4]+ 433.97730 171.3
[M+K]+ 454.90664 152.3
[M+H-H2O]+ 398.94074 156.1
[M+HCOO]- 460.94168 163.0
[M+CH3COO]- 474.95733 217.1
[M+Na-2H]- 436.91815 159.9
[M]+ 415.94293 176.1
[M]- 415.94403 176.1
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.