CID 9578519

Ai3-27665

Structural Information

Molecular Formula
C18H27N2O5PS
SMILES
CCOP(=S)(OCC)OC1=CC=C(C=C1)/C=N/OC(=O)N2CCCCCC2
InChI
InChI=1S/C18H27N2O5PS/c1-3-22-26(27,23-4-2)25-17-11-9-16(10-12-17)15-19-24-18(21)20-13-7-5-6-8-14-20/h9-12,15H,3-8,13-14H2,1-2H3/b19-15+
InChIKey
SXQDLEGRUAZZGP-XDJHFCHBSA-N
Compound name
[(E)-(4-diethoxyphosphinothioyloxyphenyl)methylideneamino] azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.13782 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14510 192.6
[M+Na]+ 437.12704 192.4
[M-H]- 413.13054 197.2
[M+NH4]+ 432.17164 201.4
[M+K]+ 453.10098 196.1
[M+H-H2O]+ 397.13508 181.1
[M+HCOO]- 459.13602 211.1
[M+CH3COO]- 473.15167 223.0
[M+Na-2H]- 435.11249 190.1
[M]+ 414.13727 193.8
[M]- 414.13837 193.8
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.