CID 16773

Phenkapton

Structural Information

Molecular Formula

C₁₁H₁₅Cl₂O₂PS₃

SMILES

CCOP(=S)(OCC)SCSC1=C(C=CC(=C1)Cl)Cl

InChI

InChI=1S/C11H15Cl2O2PS3/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13/h5-7H,3-4,8H2,1-2H3

InChIKey

GGNLTHFTYNDYNK-UHFFFAOYSA-N

Compound name

(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 39725
Patents: 375.93488 Da
Monoisotopic Mass: 6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	376.94216	176.5
[M+Na]+	398.92410	187.1
[M+NH4]+	393.96870	184.6
[M+K]+	414.89804	174.9
[M-H]-	374.92760	177.7
[M+Na-2H]-	396.90955	179.1
[M]+	375.93433	180.2
[M]-	375.93543	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe