CID 87355840

Schembl2223620

Structural Information

Molecular Formula

C₈H₁₃NO₃S₂

SMILES

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

InChI

InChI=1S/C8H13NO3S2/c1-3-4-14-5-7(8(11)12)9(13)6(2)10/h3,7,13H,1,4-5H2,2H3,(H,11,12)

InChIKey

HVLBDPABYZXDMA-UHFFFAOYSA-N

Compound name

2-[acetyl(sulfanyl)amino]-3-prop-2-enylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 235.03369 Da
Monoisotopic Mass: 1.1
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]+	236.04097	150.9
[M+Na]+	258.02291	155.2
[M-H]-	234.02641	150.3
[M+NH4]+	253.06751	168.1
[M+K]+	273.99685	152.8
[M+H-H2O]+	218.03095	144.6
[M+HCOO]-	280.03189	160.2
[M+CH3COO]-	294.04754	192.5
[M+Na-2H]-	256.00836	147.6
[M]+	235.03314	154.1
[M]-	235.03424	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe