CID 503657

Chembl167896

Structural Information

Molecular Formula
C23H20N2O5S
SMILES
CC(COC1=CC=CC=C1)OC(=S)N(C2=CC=CC=C2)C(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H20N2O5S/c1-17(16-29-21-13-6-3-7-14-21)30-23(31)24(19-10-4-2-5-11-19)22(26)18-9-8-12-20(15-18)25(27)28/h2-15,17H,16H2,1H3
InChIKey
NEGULEIQDBJMRM-UHFFFAOYSA-N
Compound name
O-(1-phenoxypropan-2-yl) N-(3-nitrobenzoyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.10928 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11656 203.2
[M+Na]+ 459.09850 203.9
[M-H]- 435.10200 212.6
[M+NH4]+ 454.14310 210.6
[M+K]+ 475.07244 196.8
[M+H-H2O]+ 419.10654 196.7
[M+HCOO]- 481.10748 220.6
[M+CH3COO]- 495.12313 223.7
[M+Na-2H]- 457.08395 204.3
[M]+ 436.10873 204.2
[M]- 436.10983 204.2
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.