CID 65699060

2-cyclopropyl-2-(methylsulfanyl)acetic acid

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

CSC(C1CC1)C(=O)O

InChI

InChI=1S/C6H10O2S/c1-9-5(6(7)8)4-2-3-4/h4-5H,2-3H2,1H3,(H,7,8)

InChIKey

QKYLCDDKBPKQER-UHFFFAOYSA-N

Compound name

2-cyclopropyl-2-methylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 146.04015 Da
Monoisotopic Mass: 1.2
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]+	147.04743	125.3
[M+Na]+	169.02937	133.4
[M-H]-	145.03287	128.7
[M+NH4]+	164.07397	141.5
[M+K]+	185.00331	131.3
[M+H-H2O]+	129.03741	119.6
[M+HCOO]-	191.03835	141.4
[M+CH3COO]-	205.05400	175.3
[M+Na-2H]-	167.01482	127.2
[M]+	146.03960	128.9
[M]-	146.04070	128.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe