CID 396762

Chembl168111

Structural Information

Molecular Formula
C20H17NO3S2
SMILES
C1=CC=C(C=C1)N(C(=O)C2=CC=CS2)C(=S)OCCOC3=CC=CC=C3
InChI
InChI=1S/C20H17NO3S2/c22-19(18-12-7-15-26-18)21(16-8-3-1-4-9-16)20(25)24-14-13-23-17-10-5-2-6-11-17/h1-12,15H,13-14H2
InChIKey
BDBFBFJSXFQEGB-UHFFFAOYSA-N
Compound name
O-(2-phenoxyethyl) N-phenyl-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.06497 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.07225 191.8
[M+Na]+ 406.05419 197.1
[M-H]- 382.05769 202.1
[M+NH4]+ 401.09879 205.6
[M+K]+ 422.02813 192.3
[M+H-H2O]+ 366.06223 183.6
[M+HCOO]- 428.06317 206.4
[M+CH3COO]- 442.07882 215.7
[M+Na-2H]- 404.03964 190.5
[M]+ 383.06442 196.5
[M]- 383.06552 196.5
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.