CID 15288152

152922-73-1

Structural Information

Molecular Formula

C₇H₁₂O₂S

SMILES

COC(=O)CC1(CC1)CS

InChI

InChI=1S/C7H12O2S/c1-9-6(8)4-7(5-10)2-3-7/h10H,2-5H2,1H3

InChIKey

JRHLVNAWLWIHDN-UHFFFAOYSA-N

Compound name

methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 284
Patents: 160.0558 Da
Monoisotopic Mass: 0.9
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]+	161.063076	131.3
[M+Na]+	183.045018	140.3
[M-H]-	159.048524	136.2
[M+NH4]+	178.089623	149.7
[M+K]+	199.018958	139.5
[M+H-H2O]+	143.053060	126.5
[M+HCOO]-	205.054001	149.1
[M+CH3COO]-	219.069651	178.8
[M+Na-2H]-	181.030466	135.3
[M]+	160.05525142	138.0
[M]-	160.05634858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe