CID 3004210

Nsc636112

Structural Information

Molecular Formula
C16H21N3O2S
SMILES
CC1=C(C(=CC=C1)C(C)(C)C)NC(=O)CCC2=NNC(=S)O2
InChI
InChI=1S/C16H21N3O2S/c1-10-6-5-7-11(16(2,3)4)14(10)17-12(20)8-9-13-18-19-15(22)21-13/h5-7H,8-9H2,1-4H3,(H,17,20)(H,19,22)
InChIKey
HKKYQFSPIDHKDH-UHFFFAOYSA-N
Compound name
N-(2-tert-butyl-6-methylphenyl)-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

319.13544 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14272 177.4
[M+Na]+ 342.12466 185.7
[M-H]- 318.12816 181.7
[M+NH4]+ 337.16926 189.9
[M+K]+ 358.09860 181.2
[M+H-H2O]+ 302.13270 170.1
[M+HCOO]- 364.13364 191.2
[M+CH3COO]- 378.14929 205.4
[M+Na-2H]- 340.11011 177.3
[M]+ 319.13489 180.6
[M]- 319.13599 180.6
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.