CID 54710750

5556-23-0

Structural Information

Molecular Formula

C₁₂H₁₀O₃S

SMILES

COC(=O)C1=C(C=C(S1)C2=CC=CC=C2)O

InChI

InChI=1S/C12H10O3S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-7,13H,1H3

InChIKey

NFOGATBBXLOEOE-UHFFFAOYSA-N

Compound name

methyl 3-hydroxy-5-phenylthiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 234.03506 Da
Monoisotopic Mass: 3.6
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]+	235.04234	149.9
[M+Na]+	257.02428	159.1
[M-H]-	233.02778	156.5
[M+NH4]+	252.06888	169.7
[M+K]+	272.99822	155.7
[M+H-H2O]+	217.03232	144.3
[M+HCOO]-	279.03326	169.1
[M+CH3COO]-	293.04891	184.8
[M+Na-2H]-	255.00973	150.7
[M]+	234.03451	153.4
[M]-	234.03561	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe