CID 17571

Colep

Structural Information

Molecular Formula

C₁₃H₁₂NO₄PS

SMILES

CP(=S)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H12NO4PS/c1-19(20,17-12-5-3-2-4-6-12)18-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3

InChIKey

VCLYJTVFGQHHHD-UHFFFAOYSA-N

Compound name

methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 0
References: 121
Patents: 309.02246 Da
Monoisotopic Mass: 5.2
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]+	310.029736	163.7
[M+Na]+	332.011678	169.5
[M-H]-	308.015184	169.6
[M+NH4]+	327.056283	178.1
[M+K]+	347.985618	162.3
[M+H-H2O]+	292.019720	158.2
[M+HCOO]-	354.020661	188.8
[M+CH3COO]-	368.036311	195.6
[M+Na-2H]-	329.997126	168.4
[M]+	309.02191142	165.6
[M]-	309.02300858	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe