CID 1187845

477333-47-4

Structural Information

Molecular Formula
C18H14N2O3S3
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CSC3=NN=C(S3)SCC4=CC=CC=C4
InChI
InChI=1S/C18H14N2O3S3/c21-14(13-6-7-15-16(8-13)23-11-22-15)10-25-18-20-19-17(26-18)24-9-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKey
RZAYQNCPTCAXSE-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.01666 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.02394 186.5
[M+Na]+ 425.00588 197.5
[M-H]- 401.00938 195.9
[M+NH4]+ 420.05048 198.4
[M+K]+ 440.97982 193.3
[M+H-H2O]+ 385.01392 182.5
[M+HCOO]- 447.01486 193.0
[M+CH3COO]- 461.03051 196.9
[M+Na-2H]- 422.99133 185.6
[M]+ 402.01611 192.8
[M]- 402.01721 192.8
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.