CID 503639

Chembl165965

Structural Information

Molecular Formula
C19H15NO3S
SMILES
C1=CC=C(C=C1)C(=O)N(C2=CC=CC=C2)C(=S)OCC3=CC=CO3
InChI
InChI=1S/C19H15NO3S/c21-18(15-8-3-1-4-9-15)20(16-10-5-2-6-11-16)19(24)23-14-17-12-7-13-22-17/h1-13H,14H2
InChIKey
BEQSSZPWVMWZAJ-UHFFFAOYSA-N
Compound name
O-(furan-2-ylmethyl) N-benzoyl-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.07727 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08455 181.1
[M+Na]+ 360.06649 186.7
[M-H]- 336.06999 192.8
[M+NH4]+ 355.11109 195.1
[M+K]+ 376.04043 184.4
[M+H-H2O]+ 320.07453 172.8
[M+HCOO]- 382.07547 200.7
[M+CH3COO]- 396.09112 208.9
[M+Na-2H]- 358.05194 181.8
[M]+ 337.07672 184.9
[M]- 337.07782 184.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.