CID 46901652

72554-41-7

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

CCOC(=O)C1C2C1SC=C2

InChI

InChI=1S/C8H10O2S/c1-2-10-8(9)6-5-3-4-11-7(5)6/h3-7H,2H2,1H3

InChIKey

ZHXHLYDMOZWCRU-UHFFFAOYSA-N

Compound name

ethyl 2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 170.04015 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]+	171.04743	132.2
[M+Na]+	193.02937	142.8
[M-H]-	169.03287	138.0
[M+NH4]+	188.07397	151.4
[M+K]+	209.00331	140.2
[M+H-H2O]+	153.03741	127.3
[M+HCOO]-	215.03835	150.6
[M+CH3COO]-	229.05400	180.6
[M+Na-2H]-	191.01482	135.0
[M]+	170.03960	139.0
[M]-	170.04070	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe