CID 3070839

86910-95-4

Structural Information

Molecular Formula
C19H16N4O4S3
SMILES
CC(=O)OC1=CC=CC=C1C(=O)SC2=NN=C(S2)NC(=S)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C19H16N4O4S3/c1-11(24)27-15-6-4-3-5-14(15)16(25)29-19-23-22-18(30-19)21-17(28)20-12-7-9-13(26-2)10-8-12/h3-10H,1-2H3,(H2,20,21,22,28)
InChIKey
OIFXGSOYTZBVHD-UHFFFAOYSA-N
Compound name
[2-[[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanylcarbonyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.03336 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.04064 195.3
[M+Na]+ 483.02258 204.0
[M+NH4]+ 478.06718 200.4
[M+K]+ 498.99652 196.2
[M-H]- 459.02608 199.1
[M+Na-2H]- 481.00803 201.3
[M]+ 460.03281 198.6
[M]- 460.03391 198.6
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.