CID 1272992

477329-13-8

Structural Information

Molecular Formula
C17H15FN2OS3
SMILES
COC1=CC=CC(=C1)CSC2=NN=C(S2)SCC3=CC=C(C=C3)F
InChI
InChI=1S/C17H15FN2OS3/c1-21-15-4-2-3-13(9-15)11-23-17-20-19-16(24-17)22-10-12-5-7-14(18)8-6-12/h2-9H,10-11H2,1H3
InChIKey
PWORQVBVCQZEFW-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.03305 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.04033 177.7
[M+Na]+ 401.02227 188.7
[M-H]- 377.02577 183.3
[M+NH4]+ 396.06687 190.2
[M+K]+ 416.99621 179.7
[M+H-H2O]+ 361.03031 169.7
[M+HCOO]- 423.03125 184.5
[M+CH3COO]- 437.04690 187.6
[M+Na-2H]- 399.00772 175.9
[M]+ 378.03250 181.5
[M]- 378.03360 181.5
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.