CID 9578522

Acetophenone, 4'-hydroxy-, o-(butylcarbamoyl)oxime, o-ester with o,o-diethyl phosphorothioate

Structural Information

Molecular Formula
C17H27N2O5PS
SMILES
CCCCNC(=O)O/N=C(\C)/C1=CC=C(C=C1)OP(=S)(OCC)OCC
InChI
InChI=1S/C17H27N2O5PS/c1-5-8-13-18-17(20)23-19-14(4)15-9-11-16(12-10-15)24-25(26,21-6-2)22-7-3/h9-12H,5-8,13H2,1-4H3,(H,18,20)/b19-14+
InChIKey
AOXUZMATPPXYBW-XMHGGMMESA-N
Compound name
[(E)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] N-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.13782 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14510 194.0
[M+Na]+ 425.12704 196.6
[M-H]- 401.13054 196.5
[M+NH4]+ 420.17164 205.7
[M+K]+ 441.10098 195.1
[M+H-H2O]+ 385.13508 182.9
[M+HCOO]- 447.13602 217.5
[M+CH3COO]- 461.15167 227.2
[M+Na-2H]- 423.11249 191.9
[M]+ 402.13727 203.4
[M]- 402.13837 203.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.