CID 3335086

2-(5-bromothiophen-2-yl)acetic acid

Structural Information

Molecular Formula

C₆H₅BrO₂S

SMILES

C1=C(SC(=C1)Br)CC(=O)O

InChI

InChI=1S/C6H5BrO2S/c7-5-2-1-4(10-5)3-6(8)9/h1-2H,3H2,(H,8,9)

InChIKey

HQIXXXJTRKTFIF-UHFFFAOYSA-N

Compound name

2-(5-bromothiophen-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 124
Patents: 219.91936 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]+	220.92664	130.9
[M+Na]+	242.90858	132.3
[M+NH4]+	237.95318	135.9
[M+K]+	258.88252	133.5
[M-H]-	218.91208	130.3
[M+Na-2H]-	240.89403	132.7
[M]+	219.91881	129.9
[M]-	219.91991	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe