CID 391227

Nsc690124

Structural Information

Molecular Formula
C18H14N2O3S
SMILES
C1=CC=C(C=C1)N(C(=O)C2=CC=CO2)C(=S)OCC3=CC=CC=N3
InChI
InChI=1S/C18H14N2O3S/c21-17(16-10-6-12-22-16)20(15-8-2-1-3-9-15)18(24)23-13-14-7-4-5-11-19-14/h1-12H,13H2
InChIKey
JOSTYFOIRAELIK-UHFFFAOYSA-N
Compound name
O-(pyridin-2-ylmethyl) N-(furan-2-carbonyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.0725 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.07978 179.4
[M+Na]+ 361.06172 185.5
[M-H]- 337.06522 190.0
[M+NH4]+ 356.10632 192.1
[M+K]+ 377.03566 183.2
[M+H-H2O]+ 321.06976 170.5
[M+HCOO]- 383.07070 198.2
[M+CH3COO]- 397.08635 190.4
[M+Na-2H]- 359.04717 180.8
[M]+ 338.07195 183.4
[M]- 338.07305 183.4
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.