CID 101930793

Ns00117110

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
CC(C)(C)C1=CC(=CC=C1)OC(=S)N(C)C2=CC=CC(=O)N2
InChI
InChI=1S/C17H20N2O2S/c1-17(2,3)12-7-5-8-13(11-12)21-16(22)19(4)14-9-6-10-15(20)18-14/h5-11H,1-4H3,(H,18,20)
InChIKey
NXGVDGXPNJOHIJ-UHFFFAOYSA-N
Compound name
O-(3-tert-butylphenyl) N-methyl-N-(6-oxo-1H-pyridin-2-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.12454 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13182 174.1
[M+Na]+ 339.11376 181.0
[M-H]- 315.11726 179.7
[M+NH4]+ 334.15836 187.6
[M+K]+ 355.08770 176.6
[M+H-H2O]+ 299.12180 166.1
[M+HCOO]- 361.12274 189.3
[M+CH3COO]- 375.13839 207.1
[M+Na-2H]- 337.09921 175.6
[M]+ 316.12399 176.5
[M]- 316.12509 176.5
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.