CID 13041009

Bucillamine disulfide

Structural Information

Molecular Formula

C₇H₁₁NO₃S₂

SMILES

CC1(C(=O)N[C@@H](CSS1)C(=O)O)C

InChI

InChI=1S/C7H11NO3S2/c1-7(2)6(11)8-4(5(9)10)3-12-13-7/h4H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1

InChIKey

AXMCBAWKHOPUEZ-BYPYZUCNSA-N

Compound name

(4R)-7,7-dimethyl-6-oxo-1,2,5-dithiazepane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 7
Patents: 221.01804 Da
Monoisotopic Mass: 0.2
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]+	222.02532	142.6
[M+Na]+	244.00726	148.6
[M+NH4]+	239.05186	149.9
[M+K]+	259.98120	142.1
[M-H]-	220.01076	141.5
[M+Na-2H]-	241.99271	145.2
[M]+	221.01749	143.8
[M]-	221.01859	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe