CID 391225

Nsc690122

Structural Information

Molecular Formula
C18H20N2O2S
SMILES
CC(C)(C)C(=O)N(C1=CC=CC=C1)C(=S)OCC2=CC=CC=N2
InChI
InChI=1S/C18H20N2O2S/c1-18(2,3)16(21)20(15-10-5-4-6-11-15)17(23)22-13-14-9-7-8-12-19-14/h4-12H,13H2,1-3H3
InChIKey
BTBIPHRZQNWHFA-UHFFFAOYSA-N
Compound name
O-(pyridin-2-ylmethyl) N-(2,2-dimethylpropanoyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.12454 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13182 178.6
[M+Na]+ 351.11376 183.4
[M-H]- 327.11726 184.8
[M+NH4]+ 346.15836 191.6
[M+K]+ 367.08770 180.2
[M+H-H2O]+ 311.12180 169.8
[M+HCOO]- 373.12274 194.0
[M+CH3COO]- 387.13839 210.2
[M+Na-2H]- 349.09921 180.3
[M]+ 328.12399 181.7
[M]- 328.12509 181.7
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.