CID 58266981

1194655-80-5

Structural Information

Molecular Formula

C₁₀H₁₀O₂S

SMILES

C1CC2CC1C3=C2SC(=C3)C(=O)O

InChI

InChI=1S/C10H10O2S/c11-10(12)8-4-7-5-1-2-6(3-5)9(7)13-8/h4-6H,1-3H2,(H,11,12)

InChIKey

DWLMCBCPGLTBCX-UHFFFAOYSA-N

Compound name

3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 194.04015 Da
Monoisotopic Mass: 2.4
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	145.0
[M+Na]+	217.029368	154.8
[M-H]-	193.032874	148.9
[M+NH4]+	212.073973	172.7
[M+K]+	233.003308	152.4
[M+H-H2O]+	177.037410	143.2
[M+HCOO]-	239.038351	161.3
[M+CH3COO]-	253.054001	158.9
[M+Na-2H]-	215.014816	144.7
[M]+	194.03960142	148.1
[M]-	194.04069858	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe