CID 10372

Chlorthion

Structural Information

Molecular Formula

C₈H₉ClNO₅PS

SMILES

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

InChI

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

InChIKey

NZNRRXXETLSZRO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 2
References: 2466
Patents: 296.96277 Da
Monoisotopic Mass: 3.5
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	161.6
[M-H]-	295.95549	157.3
[M+NH4]+	314.99659	170.3
[M+K]+	335.92593	155.0
[M+H-H2O]+	279.96003	151.2
[M+HCOO]-	341.96097	174.7
[M+CH3COO]-	355.97662	191.7
[M+Na-2H]-	317.93744	158.1
[M]+	296.96222	160.4
[M]-	296.96332	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe