CID 3004207

Nsc636108

Structural Information

Molecular Formula
C13H15N3O2S
SMILES
CC1=CC(=C(C=C1)C)NC(=O)CCC2=NNC(=S)O2
InChI
InChI=1S/C13H15N3O2S/c1-8-3-4-9(2)10(7-8)14-11(17)5-6-12-15-16-13(19)18-12/h3-4,7H,5-6H2,1-2H3,(H,14,17)(H,16,19)
InChIKey
PVVJHSULBFZEOP-UHFFFAOYSA-N
Compound name
N-(2,5-dimethylphenyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0885 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09578 163.1
[M+Na]+ 300.07772 172.4
[M-H]- 276.08122 167.6
[M+NH4]+ 295.12232 177.1
[M+K]+ 316.05166 167.9
[M+H-H2O]+ 260.08576 155.6
[M+HCOO]- 322.08670 179.5
[M+CH3COO]- 336.10235 196.7
[M+Na-2H]- 298.06317 163.5
[M]+ 277.08795 165.9
[M]- 277.08905 165.9
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.