CID 93830

57856-21-0

Structural Information

Molecular Formula

C₁₄H₁₄NO₄PS

SMILES

CCOP(=S)(C1=CC=CC=C1)OC2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C14H14NO4PS/c1-2-18-20(21,12-8-4-3-5-9-12)19-14-11-7-6-10-13(14)15(16)17/h3-11H,2H2,1H3

InChIKey

QFIIQNTUZPMZGP-UHFFFAOYSA-N

Compound name

ethoxy-(2-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 323.03812 Da
Monoisotopic Mass: 4.4
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]+	324.045396	168.5
[M+Na]+	346.027338	173.8
[M-H]-	322.030844	174.2
[M+NH4]+	341.071943	182.4
[M+K]+	362.001278	166.4
[M+H-H2O]+	306.035380	162.7
[M+HCOO]-	368.036321	193.2
[M+CH3COO]-	382.051971	198.7
[M+Na-2H]-	344.012786	172.7
[M]+	323.03757142	170.7
[M]-	323.03866858	170.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe