CID 3070841

86911-01-5

Structural Information

Molecular Formula
C18H13ClN4O3S3
SMILES
CC(=O)OC1=CC=CC=C1C(=O)SC2=NN=C(S2)NC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H13ClN4O3S3/c1-10(24)26-14-5-3-2-4-13(14)15(25)28-18-23-22-17(29-18)21-16(27)20-12-8-6-11(19)7-9-12/h2-9H,1H3,(H2,20,21,22,27)
InChIKey
WZYOJNWBDZUBET-UHFFFAOYSA-N
Compound name
[2-[[5-[(4-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanylcarbonyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.98383 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.99111 195.8
[M+Na]+ 486.97305 206.0
[M+NH4]+ 482.01765 201.9
[M+K]+ 502.94699 196.8
[M-H]- 462.97655 200.1
[M+Na-2H]- 484.95850 202.2
[M]+ 463.98328 199.8
[M]- 463.98438 199.8
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.