CID 3126448

3,5-bis((4-bromobenzyl)thio)-1,2,4-thiadiazole

Structural Information

Molecular Formula
C16H12Br2N2S3
SMILES
C1=CC(=CC=C1CSC2=NSC(=N2)SCC3=CC=C(C=C3)Br)Br
InChI
InChI=1S/C16H12Br2N2S3/c17-13-5-1-11(2-6-13)9-21-15-19-16(23-20-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChIKey
CMSSVMGYNULUKR-UHFFFAOYSA-N
Compound name
3,5-bis[(4-bromophenyl)methylsulfanyl]-1,2,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.85294 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.86022 136.1
[M+Na]+ 508.84216 150.9
[M-H]- 484.84566 146.3
[M+NH4]+ 503.88676 151.2
[M+K]+ 524.81610 132.9
[M+H-H2O]+ 468.85020 146.5
[M+HCOO]- 530.85114 141.9
[M+CH3COO]- 544.86679 150.4
[M+Na-2H]- 506.82761 142.0
[M]+ 485.85239 172.2
[M]- 485.85349 172.2
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.