CID 98398

13206-31-0

Structural Information

Molecular Formula

C₉H₁₇NO₂S

SMILES

CC(C)C1NC(C(S1)(C)C)C(=O)O

InChI

InChI=1S/C9H17NO2S/c1-5(2)7-10-6(8(11)12)9(3,4)13-7/h5-7,10H,1-4H3,(H,11,12)

InChIKey

JLLDUMMFTKVTLS-UHFFFAOYSA-N

Compound name

5,5-dimethyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 203.098 Da
Monoisotopic Mass: -0.3
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]+	204.105276	144.9
[M+Na]+	226.087218	151.7
[M-H]-	202.090724	144.6
[M+NH4]+	221.131823	165.8
[M+K]+	242.061158	149.5
[M+H-H2O]+	186.095260	141.0
[M+HCOO]-	248.096201	156.2
[M+CH3COO]-	262.111851	180.2
[M+Na-2H]-	224.072666	142.7
[M]+	203.09745142	143.9
[M]-	203.09854858	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe