CID 3004199

Nsc636093

Structural Information

Molecular Formula
C11H8Cl3N3O2S
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=O)CCC2=NNC(=S)O2
InChI
InChI=1S/C11H8Cl3N3O2S/c12-5-3-7(14)8(4-6(5)13)15-9(18)1-2-10-16-17-11(20)19-10/h3-4H,1-2H2,(H,15,18)(H,17,20)
InChIKey
QDGSWJWHDBXISH-UHFFFAOYSA-N
Compound name
3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(2,4,5-trichlorophenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.94028 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.94756 172.4
[M+Na]+ 373.92950 183.2
[M-H]- 349.93300 175.4
[M+NH4]+ 368.97410 184.8
[M+K]+ 389.90344 176.6
[M+H-H2O]+ 333.93754 167.0
[M+HCOO]- 395.93848 173.9
[M+CH3COO]- 409.95413 182.3
[M+Na-2H]- 371.91495 170.7
[M]+ 350.93973 177.2
[M]- 350.94083 177.2
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.