CID 3018953

Ns00060863

Structural Information

Molecular Formula

C₈H₁₅NO₄S

SMILES

CC(CNC(=O)C(=C)C)CS(=O)(=O)O

InChI

InChI=1S/C8H15NO4S/c1-6(2)8(10)9-4-7(3)5-14(11,12)13/h7H,1,4-5H2,2-3H3,(H,9,10)(H,11,12,13)

InChIKey

DZZPJONMESFAOJ-UHFFFAOYSA-N

Compound name

2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 419
Patents: 221.07217 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]+	222.079446	147.5
[M+Na]+	244.061388	152.8
[M-H]-	220.064894	146.2
[M+NH4]+	239.105993	164.9
[M+K]+	260.035328	151.1
[M+H-H2O]+	204.069430	142.4
[M+HCOO]-	266.070371	161.6
[M+CH3COO]-	280.086021	186.0
[M+Na-2H]-	242.046836	147.6
[M]+	221.07162142	149.2
[M]-	221.07271858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe