CID 3039817

S-((4-(1,1-dimethylethyl)phenyl)methyl) o-ethyl 3-pyridinylcarbonimidothioate

Structural Information

Molecular Formula
C19H24N2OS
SMILES
CCC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C19H24N2OS/c1-5-16-17(7-6-12-20-16)21-18(22)23-13-14-8-10-15(11-9-14)19(2,3)4/h6-12H,5,13H2,1-4H3,(H,21,22)
InChIKey
AFPNQTCXUWLGLN-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-(2-ethylpyridin-3-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.16095 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16823 181.0
[M+Na]+ 351.15017 193.5
[M+NH4]+ 346.19477 188.6
[M+K]+ 367.12411 184.0
[M-H]- 327.15367 185.0
[M+Na-2H]- 349.13562 188.6
[M]+ 328.16040 184.5
[M]- 328.16150 184.5
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.