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 198.9
[M+Na]+ 486.97305 206.5
[M-H]- 462.97655 205.6
[M+NH4]+ 482.01765 207.4
[M+K]+ 502.94699 197.5
[M+H-H2O]+ 446.98109 192.4
[M+HCOO]- 508.98203 201.3
[M+CH3COO]- 522.99768 206.4
[M+Na-2H]- 484.95850 198.1
[M]+ 463.98328 203.2
[M]- 463.98438 203.2
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.