CID 65690

Dacisteine

Structural Information

Molecular Formula

C₇H₁₁NO₄S

SMILES

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

InChI

InChI=1S/C7H11NO4S/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/t6-/m0/s1

InChIKey

HSPYGHDTVQJUDE-LURJTMIESA-N

Compound name

(2R)-2-acetamido-3-acetylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 240
Patents: 205.04088 Da
Monoisotopic Mass: -0.4
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]+	206.048156	144.3
[M+Na]+	228.030098	149.2
[M-H]-	204.033604	143.0
[M+NH4]+	223.074703	162.2
[M+K]+	244.004038	148.4
[M+H-H2O]+	188.038140	138.7
[M+HCOO]-	250.039081	159.0
[M+CH3COO]-	264.054731	183.8
[M+Na-2H]-	226.015546	142.7
[M]+	205.04033142	146.1
[M]-	205.04142858	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe