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 178.2
[M+Na]+ 530.92254 188.7
[M-H]- 506.92604 186.9
[M+NH4]+ 525.96714 188.5
[M+K]+ 546.89648 173.0
[M+H-H2O]+ 490.93058 177.2
[M+HCOO]- 552.93152 184.0
[M+CH3COO]- 566.94717 188.6
[M+Na-2H]- 528.90799 181.4
[M]+ 507.93277 198.4
[M]- 507.93387 198.4
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.