CID 503658

O-(1-methyl-2-phenoxy-ethyl) n-(naphthalene-1-carbonyl)-n-phenyl-carbamothioate

Structural Information

Molecular Formula
C27H23NO3S
SMILES
CC(COC1=CC=CC=C1)OC(=S)N(C2=CC=CC=C2)C(=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C27H23NO3S/c1-20(19-30-23-15-6-3-7-16-23)31-27(32)28(22-13-4-2-5-14-22)26(29)25-18-10-12-21-11-8-9-17-24(21)25/h2-18,20H,19H2,1H3
InChIKey
HXADKEIEPXJQRN-UHFFFAOYSA-N
Compound name
O-(1-phenoxypropan-2-yl) N-(naphthalene-1-carbonyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.13986 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.14714 207.1
[M+Na]+ 464.12908 210.1
[M-H]- 440.13258 217.2
[M+NH4]+ 459.17368 216.5
[M+K]+ 480.10302 205.4
[M+H-H2O]+ 424.13712 196.4
[M+HCOO]- 486.13806 222.2
[M+CH3COO]- 500.15371 214.8
[M+Na-2H]- 462.11453 207.9
[M]+ 441.13931 210.2
[M]- 441.14041 210.2
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.