CID 3022661

Einecs 299-129-5

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₆S

SMILES

CS(=O)(=O)NC(CO)C(C1=CC=C(C=C1)[N+](=O)[O-])O

InChI

InChI=1S/C10H14N2O6S/c1-19(17,18)11-9(6-13)10(14)7-2-4-8(5-3-7)12(15)16/h2-5,9-11,13-14H,6H2,1H3

InChIKey

PONRZCGYVXGRIU-UHFFFAOYSA-N

Compound name

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 290.05725 Da
Monoisotopic Mass: -0.2
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]+	291.064526	156.9
[M+Na]+	313.046468	160.6
[M-H]-	289.049974	157.4
[M+NH4]+	308.091073	169.5
[M+K]+	329.020408	154.0
[M+H-H2O]+	273.054510	154.9
[M+HCOO]-	335.055451	172.2
[M+CH3COO]-	349.071101	188.4
[M+Na-2H]-	311.031916	161.7
[M]+	290.05670142	155.5
[M]-	290.05779858	155.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.