CID 17168

Dicapthon

Structural Information

Molecular Formula

C₈H₉ClNO₅PS

SMILES

COP(=S)(OC)OC1=C(C=C(C=C1)[N+](=O)[O-])Cl

InChI

InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3

InChIKey

OTKXWJHPGBRXCR-UHFFFAOYSA-N

Compound name

(2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3
References: 5644
Patents: 296.96277 Da
Monoisotopic Mass: 3.6
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]+	297.97005	153.7
[M+Na]+	319.95199	165.6
[M+NH4]+	314.99659	160.6
[M+K]+	335.92593	161.9
[M-H]-	295.95549	154.9
[M+Na-2H]-	317.93744	158.2
[M]+	296.96222	156.2
[M]-	296.96332	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe