CID 169501996

Acetylcarbocisteine

Structural Information

Molecular Formula

C₇H₁₁NO₅S

SMILES

CC(=O)OC(=O)CSC[C@@H](C(=O)O)N

InChI

InChI=1S/C7H11NO5S/c1-4(9)13-6(10)3-14-2-5(8)7(11)12/h5H,2-3,8H2,1H3,(H,11,12)/t5-/m0/s1

InChIKey

MZOWZLIDTQPGDM-YFKPBYRVSA-N

Compound name

(2R)-3-(2-acetyloxy-2-oxoethyl)sulfanyl-2-aminopropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 221.0358 Da
Monoisotopic Mass: -3.0
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]+	222.043076	147.3
[M+Na]+	244.025018	152.0
[M-H]-	220.028524	145.4
[M+NH4]+	239.069623	164.2
[M+K]+	259.998958	151.5
[M+H-H2O]+	204.033060	141.5
[M+HCOO]-	266.034001	161.6
[M+CH3COO]-	280.049651	185.4
[M+Na-2H]-	242.010466	144.9
[M]+	221.03525142	149.5
[M]-	221.03634858	149.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.