CID 274909

7663-91-4

Structural Information

Molecular Formula

C₁₁H₁₅NO₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(C)(C)C(=O)O

InChI

InChI=1S/C11H15NO4S/c1-8-4-6-9(7-5-8)17(15,16)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14)

InChIKey

HHOZGRMPBPWWPL-UHFFFAOYSA-N

Compound name

2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 257.07217 Da
Monoisotopic Mass: 1.4
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]+	258.07945	154.9
[M+Na]+	280.06139	161.8
[M-H]-	256.06489	157.4
[M+NH4]+	275.10599	171.1
[M+K]+	296.03533	159.0
[M+H-H2O]+	240.06943	149.3
[M+HCOO]-	302.07037	170.2
[M+CH3COO]-	316.08602	192.0
[M+Na-2H]-	278.04684	159.2
[M]+	257.07162	157.3
[M]-	257.07272	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe