CID 3070843

86911-03-7

Structural Information

Molecular Formula
C18H13BrN4O3S3
SMILES
CC(=O)OC1=CC=CC=C1C(=O)SC2=NN=C(S2)NC(=S)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C18H13BrN4O3S3/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
GBDSUFRUIOQBHP-UHFFFAOYSA-N
Compound name
[2-[[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanylcarbonyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.93332 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.94060 167.2
[M+Na]+ 530.92254 168.3
[M+NH4]+ 525.96714 170.1
[M+K]+ 546.89648 167.5
[M-H]- 506.92604 169.8
[M+Na-2H]- 528.90799 172.3
[M]+ 507.93277 167.9
[M]- 507.93387 167.9
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.