CID 93299386

1955522-99-2

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

CC1=C(SC=C1)[C@@H]2C[C@H]2C(=O)O

InChI

InChI=1S/C9H10O2S/c1-5-2-3-12-8(5)6-4-7(6)9(10)11/h2-3,6-7H,4H2,1H3,(H,10,11)/t6-,7-/m1/s1

InChIKey

INEMTYIXBMMJIJ-RNFRBKRXSA-N

Compound name

trans-(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.04015 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]+	183.047426	131.0
[M+Na]+	205.029368	141.6
[M-H]-	181.032874	138.1
[M+NH4]+	200.073973	148.1
[M+K]+	221.003308	137.9
[M+H-H2O]+	165.037410	125.9
[M+HCOO]-	227.038351	149.6
[M+CH3COO]-	241.054001	180.8
[M+Na-2H]-	203.014816	131.9
[M]+	182.03960142	135.6
[M]-	182.04069858	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.