CID 120992

Brn 2121351

Structural Information

Molecular Formula

C₉H₁₂NO₃PS

SMILES

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

InChI

InChI=1S/C9H12NO3PS/c1-7-6-8(13-14(2,3)15)4-5-9(7)10(11)12/h4-6H,1-3H3

InChIKey

MHRYQUKHWOXDFI-UHFFFAOYSA-N

Compound name

dimethyl-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 245.02756 Da
Monoisotopic Mass: 3.2
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]+	246.03484	147.6
[M+Na]+	268.01678	155.3
[M-H]-	244.02028	151.1
[M+NH4]+	263.06138	165.7
[M+K]+	283.99072	148.9
[M+H-H2O]+	228.02482	144.2
[M+HCOO]-	290.02576	172.3
[M+CH3COO]-	304.04141	186.8
[M+Na-2H]-	266.00223	150.9
[M]+	245.02701	150.0
[M]-	245.02811	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe