CID 5231

67776-06-1

Structural Information

Molecular Formula

C₇H₁₂N₂O₄S

SMILES

CC(=O)NC(C(=O)O)C(C)(C)SN=O

InChI

InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)

InChIKey

ZIIQCSMRQKCOCT-UHFFFAOYSA-N

Compound name

2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1539
References: 3870
Patents: 220.05177 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]+	221.05905	147.0
[M+Na]+	243.04099	151.9
[M-H]-	219.04449	147.1
[M+NH4]+	238.08559	164.7
[M+K]+	259.01493	151.9
[M+H-H2O]+	203.04903	141.1
[M+HCOO]-	265.04997	163.7
[M+CH3COO]-	279.06562	191.4
[M+Na-2H]-	241.02644	148.5
[M]+	220.05122	150.0
[M]-	220.05232	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe