CID 503663

Chembl354267

Structural Information

Molecular Formula
C21H18N2O5S2
SMILES
CC(COC1=CC=CC=C1)OC(=S)N(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CS3
InChI
InChI=1S/C21H18N2O5S2/c1-15(14-27-18-6-3-2-4-7-18)28-21(29)22(20(24)19-8-5-13-30-19)16-9-11-17(12-10-16)23(25)26/h2-13,15H,14H2,1H3
InChIKey
LUEBFZCGHIJFKT-UHFFFAOYSA-N
Compound name
O-(1-phenoxypropan-2-yl) N-(4-nitrophenyl)-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.0657 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.07298 204.7
[M+Na]+ 465.05492 206.3
[M-H]- 441.05842 214.4
[M+NH4]+ 460.09952 214.2
[M+K]+ 481.02886 198.4
[M+H-H2O]+ 425.06296 200.0
[M+HCOO]- 487.06390 218.1
[M+CH3COO]- 501.07955 221.4
[M+Na-2H]- 463.04037 204.2
[M]+ 442.06515 206.6
[M]- 442.06625 206.6
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.