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 180.2
[M+Na]+ 351.15017 186.5
[M-H]- 327.15367 185.4
[M+NH4]+ 346.19477 193.5
[M+K]+ 367.12411 181.1
[M+H-H2O]+ 311.15821 171.8
[M+HCOO]- 373.15915 195.4
[M+CH3COO]- 387.17480 210.8
[M+Na-2H]- 349.13562 181.6
[M]+ 328.16040 183.2
[M]- 328.16150 183.2
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.