CID 188668

3,4-dihydro-2h-1-benzothiopyran-4-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₂S

SMILES

C1CSC2=CC=CC=C2C1C(=O)O

InChI

InChI=1S/C10H10O2S/c11-10(12)8-5-6-13-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H,11,12)

InChIKey

FNEYWCQEUVIXPB-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-thiochromene-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 194.04015 Da
Monoisotopic Mass: 2.1
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]+	195.047426	137.4
[M+Na]+	217.029368	144.3
[M-H]-	193.032874	140.3
[M+NH4]+	212.073973	157.6
[M+K]+	233.003308	141.0
[M+H-H2O]+	177.037410	132.2
[M+HCOO]-	239.038351	151.6
[M+CH3COO]-	253.054001	178.9
[M+Na-2H]-	215.014816	141.3
[M]+	194.03960142	136.1
[M]-	194.04069858	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe