CID 69012

135513-15-4

Structural Information

Molecular Formula

C₈H₁₀NO₅PS

SMILES

COP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])SC

InChI

InChI=1S/C8H10NO5PS/c1-13-15(12,16-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

InChIKey

IVNMMKOOGWCFRS-UHFFFAOYSA-N

Compound name

1-[methoxy(methylsulfanyl)phosphoryl]oxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 14
Patents: 263.00174 Da
Monoisotopic Mass: 1.7
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]+	264.00902	149.9
[M+Na]+	285.99096	156.7
[M-H]-	261.99446	153.1
[M+NH4]+	281.03556	166.7
[M+K]+	301.96490	151.5
[M+H-H2O]+	245.99900	145.9
[M+HCOO]-	307.99994	175.4
[M+CH3COO]-	322.01559	186.8
[M+Na-2H]-	283.97641	155.1
[M]+	263.00119	154.3
[M]-	263.00229	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe