CID 23424

Nams

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₇S₂

SMILES

CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=CC=C(C=C1)N=O

InChI

InChI=1S/C12H18N2O7S2/c1-22(16,17)20-9-7-14(8-10-21-23(2,18)19)12-5-3-11(13-15)4-6-12/h3-6H,7-10H2,1-2H3

InChIKey

ITAWNWPIWGSXQN-UHFFFAOYSA-N

Compound name

2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 234
Patents: 366.05554 Da
Monoisotopic Mass: 0.3
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]+	367.06282	180.9
[M+Na]+	389.04476	187.0
[M+NH4]+	384.08936	184.5
[M+K]+	405.01870	181.4
[M-H]-	365.04826	179.4
[M+Na-2H]-	387.03021	183.6
[M]+	366.05499	181.8
[M]-	366.05609	181.8

Literature stripe

literature stripe

Patent stripe

patents stripe