CID 503660

Chembl349827

Structural Information

Molecular Formula
C21H19NO3S2
SMILES
CC(COC1=CC=CC=C1)OC(=S)N(C2=CC=CC=C2)C(=O)C3=CC=CS3
InChI
InChI=1S/C21H19NO3S2/c1-16(15-24-18-11-6-3-7-12-18)25-21(26)22(17-9-4-2-5-10-17)20(23)19-13-8-14-27-19/h2-14,16H,15H2,1H3
InChIKey
HMIJTZVAVZAXEU-UHFFFAOYSA-N
Compound name
O-(1-phenoxypropan-2-yl) N-phenyl-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.08063 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.08791 196.2
[M+Na]+ 420.06985 200.5
[M-H]- 396.07335 206.3
[M+NH4]+ 415.11445 209.2
[M+K]+ 436.04379 196.2
[M+H-H2O]+ 380.07789 187.9
[M+HCOO]- 442.07883 209.4
[M+CH3COO]- 456.09448 219.4
[M+Na-2H]- 418.05530 193.6
[M]+ 397.08008 200.7
[M]- 397.08118 200.7
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.