CID 503652

Chembl354696

Structural Information

Molecular Formula
C22H17ClN2O5S
SMILES
C1=CC=C(C=C1)N(C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(=S)OCCOC3=CC=CC=C3
InChI
InChI=1S/C22H17ClN2O5S/c23-19-12-11-16(15-20(19)25(27)28)21(26)24(17-7-3-1-4-8-17)22(31)30-14-13-29-18-9-5-2-6-10-18/h1-12,15H,13-14H2
InChIKey
AALXKVVQEKWNSH-UHFFFAOYSA-N
Compound name
O-(2-phenoxyethyl) N-(4-chloro-3-nitrobenzoyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.05466 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.06194 205.2
[M+Na]+ 479.04388 208.0
[M-H]- 455.04738 215.1
[M+NH4]+ 474.08848 213.2
[M+K]+ 495.01782 199.4
[M+H-H2O]+ 439.05192 200.0
[M+HCOO]- 501.05286 219.6
[M+CH3COO]- 515.06851 224.7
[M+Na-2H]- 477.02933 206.8
[M]+ 456.05411 209.6
[M]- 456.05521 209.6
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.