CID 1888714

476484-10-3

Structural Information

Molecular Formula
C20H14Cl2N2S3
SMILES
C1=CC=C2C(=C1)C=CC=C2CSC3=NN=C(S3)SCC4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C20H14Cl2N2S3/c21-17-9-4-10-18(22)16(17)12-26-20-24-23-19(27-20)25-11-14-7-3-6-13-5-1-2-8-15(13)14/h1-10H,11-12H2
InChIKey
NSMSUVWLEVAZIF-UHFFFAOYSA-N
Compound name
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.9696 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.97688 191.8
[M+Na]+ 470.95882 205.4
[M-H]- 446.96232 199.6
[M+NH4]+ 466.00342 204.4
[M+K]+ 486.93276 194.7
[M+H-H2O]+ 430.96686 186.5
[M+HCOO]- 492.96780 190.8
[M+CH3COO]- 506.98345 201.5
[M+Na-2H]- 468.94427 191.7
[M]+ 447.96905 199.8
[M]- 447.97015 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.