CID 175005

72259-19-9

Structural Information

Molecular Formula

C₁₀H₁₈O₄S

SMILES

CC(CSCC(C)C(=O)OC)C(=O)OC

InChI

InChI=1S/C10H18O4S/c1-7(9(11)13-3)5-15-6-8(2)10(12)14-4/h7-8H,5-6H2,1-4H3

InChIKey

CMQPKQNBMBISIV-UHFFFAOYSA-N

Compound name

methyl 3-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 53
Patents: 234.09258 Da
Monoisotopic Mass: 1.7
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]+	235.09986	154.6
[M+Na]+	257.08180	161.4
[M+NH4]+	252.12640	160.2
[M+K]+	273.05574	156.8
[M-H]-	233.08530	151.7
[M+Na-2H]-	255.06725	154.3
[M]+	234.09203	154.8
[M]-	234.09313	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe