CID 636439

(butylsulfinyl)-d-alanine

Structural Information

Molecular Formula

C₇H₁₅NO₃S

SMILES

CCCCS(=O)C[C@@H](C(=O)O)N

InChI

InChI=1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12?/m0/s1

InChIKey

CBFHOPPJBYHALQ-RLWMBFFFSA-N

Compound name

(2R)-2-amino-3-butylsulfinylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 90
Patents: 193.07727 Da
Monoisotopic Mass: -3.1
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]+	194.084546	142.9
[M+Na]+	216.066488	147.7
[M-H]-	192.069994	140.9
[M+NH4]+	211.111093	161.1
[M+K]+	232.040428	146.2
[M+H-H2O]+	176.074530	137.3
[M+HCOO]-	238.075471	157.5
[M+CH3COO]-	252.091121	182.5
[M+Na-2H]-	214.051936	141.2
[M]+	193.07672142	143.7
[M]-	193.07781858	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe