CID 25226896

Chembl520820

Structural Information

Molecular Formula
C17H14ClN3O2S2
SMILES
COC1=CC=C(C=C1)C2=C(SN=N2)SCC(=O)NC3=CC=CC=C3Cl
InChI
InChI=1S/C17H14ClN3O2S2/c1-23-12-8-6-11(7-9-12)16-17(25-21-20-16)24-10-15(22)19-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,22)
InChIKey
JYOSGZXEBOJQLX-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[4-(4-methoxyphenyl)thiadiazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.0216 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.02888 184.7
[M+Na]+ 414.01082 194.5
[M-H]- 390.01432 192.5
[M+NH4]+ 409.05542 196.9
[M+K]+ 429.98476 186.8
[M+H-H2O]+ 374.01886 177.2
[M+HCOO]- 436.01980 193.6
[M+CH3COO]- 450.03545 194.9
[M+Na-2H]- 411.99627 184.1
[M]+ 391.02105 191.3
[M]- 391.02215 191.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.