CID 494034

Nsc74739

Structural Information

Molecular Formula
C16H16Cl2O3P
SMILES
CC[P+](CC)(C1=CC=CC=C1)C2=C(C(=C(C(=O)C2=O)Cl)Cl)O
InChI
InChI=1S/C16H15Cl2O3P/c1-3-22(4-2,10-8-6-5-7-9-10)16-14(20)12(18)11(17)13(19)15(16)21/h5-9H,3-4H2,1-2H3/p+1
InChIKey
QKXAZTCPERXHFX-UHFFFAOYSA-O
Compound name
(3,4-dichloro-2-hydroxy-5,6-dioxocyclohexa-1,3-dien-1-yl)-diethyl-phenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.02142 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.02870 177.4
[M+Na]+ 380.01064 187.3
[M-H]- 356.01414 182.1
[M+NH4]+ 375.05524 192.0
[M+K]+ 395.98458 175.3
[M+H-H2O]+ 340.01868 173.2
[M+HCOO]- 402.01962 192.7
[M+CH3COO]- 416.03527 204.3
[M+Na-2H]- 377.99609 178.6
[M]+ 357.02087 181.7
[M]- 357.02197 181.7
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.