CID 3004206

Nsc636107

Structural Information

Molecular Formula
C12H10F3N3O2S
SMILES
C1=CC=C(C(=C1)C(F)(F)F)NC(=O)CCC2=NNC(=S)O2
InChI
InChI=1S/C12H10F3N3O2S/c13-12(14,15)7-3-1-2-4-8(7)16-9(19)5-6-10-17-18-11(21)20-10/h1-4H,5-6H2,(H,16,19)(H,18,21)
InChIKey
SMEGDNSACNQRSQ-UHFFFAOYSA-N
Compound name
3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.0446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05188 165.6
[M+Na]+ 340.03382 174.8
[M-H]- 316.03732 165.9
[M+NH4]+ 335.07842 177.5
[M+K]+ 356.00776 169.8
[M+H-H2O]+ 300.04186 155.7
[M+HCOO]- 362.04280 177.6
[M+CH3COO]- 376.05845 200.3
[M+Na-2H]- 338.01927 166.6
[M]+ 317.04405 163.8
[M]- 317.04515 163.8
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.