CID 6477557

Nsc687830

Structural Information

Molecular Formula
C13H19O4PS
SMILES
CCOP(=O)(/C(=C\C1=CC=CS1)/CC(=O)C)OCC
InChI
InChI=1S/C13H19O4PS/c1-4-16-18(15,17-5-2)12(9-11(3)14)10-13-7-6-8-19-13/h6-8,10H,4-5,9H2,1-3H3/b12-10-
InChIKey
RQQLCFCIIBYIMJ-BENRWUELSA-N
Compound name
(Z)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.07416 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08144 170.8
[M+Na]+ 325.06338 176.2
[M-H]- 301.06688 172.9
[M+NH4]+ 320.10798 188.5
[M+K]+ 341.03732 174.4
[M+H-H2O]+ 285.07142 162.4
[M+HCOO]- 347.07236 192.9
[M+CH3COO]- 361.08801 200.7
[M+Na-2H]- 323.04883 167.1
[M]+ 302.07361 178.1
[M]- 302.07471 178.1
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.