CID 503659

Chembl350150

Structural Information

Molecular Formula
C21H19NO4S
SMILES
CC(COC1=CC=CC=C1)OC(=S)N(C2=CC=CC=C2)C(=O)C3=CC=CO3
InChI
InChI=1S/C21H19NO4S/c1-16(15-25-18-11-6-3-7-12-18)26-21(27)22(17-9-4-2-5-10-17)20(23)19-13-8-14-24-19/h2-14,16H,15H2,1H3
InChIKey
KPDBUKLZFLLZDU-UHFFFAOYSA-N
Compound name
O-(1-phenoxypropan-2-yl) N-(furan-2-carbonyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.1035 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11078 193.4
[M+Na]+ 404.09272 197.4
[M-H]- 380.09622 204.8
[M+NH4]+ 399.13732 205.4
[M+K]+ 420.06666 196.0
[M+H-H2O]+ 364.10076 184.7
[M+HCOO]- 426.10170 211.5
[M+CH3COO]- 440.11735 217.7
[M+Na-2H]- 402.07817 192.4
[M]+ 381.10295 198.7
[M]- 381.10405 198.7
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.