CID 4674813

174623-07-5

Structural Information

Molecular Formula

C₁₂H₈O₃S

SMILES

C1=CC(=CC=C1C2=CC=C(S2)C=O)C(=O)O

InChI

InChI=1S/C12H8O3S/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H,(H,14,15)

InChIKey

NRGPPHJDPPKYKN-UHFFFAOYSA-N

Compound name

4-(5-formylthiophen-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 232.01941 Da
Monoisotopic Mass: 2.6
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]+	233.02669	149.8
[M+Na]+	255.00863	162.0
[M+NH4]+	250.05323	158.1
[M+K]+	270.98257	155.8
[M-H]-	231.01213	152.6
[M+Na-2H]-	252.99408	156.3
[M]+	232.01886	152.7
[M]-	232.01996	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe