CID 503666

Chembl351212

Structural Information

Molecular Formula
C21H25NO4S
SMILES
CCCCOC(=O)N(C1=CC=CC=C1)C(=S)OC(C)COC2=CC=CC=C2
InChI
InChI=1S/C21H25NO4S/c1-3-4-15-24-20(23)22(18-11-7-5-8-12-18)21(27)26-17(2)16-25-19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3
InChIKey
CWCWLSYNMKNPBB-UHFFFAOYSA-N
Compound name
butyl N-(1-phenoxypropan-2-yloxycarbothioyl)-N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.15042 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15770 195.4
[M+Na]+ 410.13964 197.7
[M-H]- 386.14314 202.0
[M+NH4]+ 405.18424 206.9
[M+K]+ 426.11358 195.4
[M+H-H2O]+ 370.14768 185.9
[M+HCOO]- 432.14862 211.9
[M+CH3COO]- 446.16427 221.0
[M+Na-2H]- 408.12509 193.8
[M]+ 387.14987 201.7
[M]- 387.15097 201.7
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.