CID 14889929

(2r,2's)-isobuteine

Structural Information

Molecular Formula

C₇H₁₃NO₄S

SMILES

CC(CSCC(C(=O)O)N)C(=O)O

InChI

InChI=1S/C7H13NO4S/c1-4(6(9)10)2-13-3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)

InChIKey

QSPWUNSFUXUUDG-UHFFFAOYSA-N

Compound name

3-(2-amino-2-carboxyethyl)sulfanyl-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 31
Patents: 207.05653 Da
Monoisotopic Mass: -2.6
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]+	208.06381	145.8
[M+Na]+	230.04575	150.4
[M+NH4]+	225.09035	150.4
[M+K]+	246.01969	147.8
[M-H]-	206.04925	141.9
[M+Na-2H]-	228.03120	144.3
[M]+	207.05598	145.1
[M]-	207.05708	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe