CID 724916

14770-84-4

Structural Information

Molecular Formula

C₁₁H₉NO₂S

SMILES

C1=CC=C(C=C1)C2=CC(=C(S2)N)C(=O)O

InChI

InChI=1S/C11H9NO2S/c12-10-8(11(13)14)6-9(15-10)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)

InChIKey

QSMQLBVCCAMZHD-UHFFFAOYSA-N

Compound name

2-amino-5-phenylthiophene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 49
Patents: 219.0354 Da
Monoisotopic Mass: 3.0
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]+	220.04268	146.0
[M+Na]+	242.02462	154.7
[M-H]-	218.02812	151.9
[M+NH4]+	237.06922	165.6
[M+K]+	257.99856	150.4
[M+H-H2O]+	202.03266	140.1
[M+HCOO]-	264.03360	165.5
[M+CH3COO]-	278.04925	184.8
[M+Na-2H]-	240.01007	146.7
[M]+	219.03485	146.0
[M]-	219.03595	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe