CID 120346

724-96-9

Structural Information

Molecular Formula

C₉H₁₂NO₅PS

SMILES

CC1=CC(=C(C=C1)[N+](=O)[O-])OP(=S)(OC)OC

InChI

InChI=1S/C9H12NO5PS/c1-7-4-5-8(10(11)12)9(6-7)15-16(17,13-2)14-3/h4-6H,1-3H3

InChIKey

FYRULNKZJJDADM-UHFFFAOYSA-N

Compound name

dimethoxy-(5-methyl-2-nitrophenoxy)-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 133
Patents: 277.0174 Da
Monoisotopic Mass: 3.3
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]+	278.024676	153.9
[M+Na]+	300.006618	161.0
[M-H]-	276.010124	157.2
[M+NH4]+	295.051223	170.4
[M+K]+	315.980558	155.6
[M+H-H2O]+	260.014660	149.9
[M+HCOO]-	322.015601	179.0
[M+CH3COO]-	336.031251	191.0
[M+Na-2H]-	297.992066	158.1
[M]+	277.01685142	159.0
[M]-	277.01794858	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe