CID 9793825

162515-68-6

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

C1CC1(CC(=O)O)CS

InChI

InChI=1S/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8)

InChIKey

VFAXPOVKNPTBTM-UHFFFAOYSA-N

Compound name

2-[1-(sulfanylmethyl)cyclopropyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 492
Patents: 146.04015 Da
Monoisotopic Mass: 0.6
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]+	147.04743	126.1
[M+Na]+	169.02937	135.1
[M-H]-	145.03287	129.7
[M+NH4]+	164.07397	144.2
[M+K]+	185.00331	133.5
[M+H-H2O]+	129.03741	121.8
[M+HCOO]-	191.03835	142.8
[M+CH3COO]-	205.05400	174.0
[M+Na-2H]-	167.01482	130.3
[M]+	146.03960	130.7
[M]-	146.04070	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe