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-ethyl-3-pyridinyl)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]+ 329.168226 180.2
[M+Na]+ 351.150168 186.5
[M-H]- 327.153674 185.4
[M+NH4]+ 346.194773 193.5
[M+K]+ 367.124108 181.1
[M+H-H2O]+ 311.158210 171.8
[M+HCOO]- 373.159151 195.4
[M+CH3COO]- 387.174801 210.8
[M+Na-2H]- 349.135616 181.6
[M]+ 328.16040142 183.2
[M]- 328.16149858 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.