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

137
Patents

219.91936 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.926636 132.5
[M+Na]+ 242.908578 145.6
[M-H]- 218.912084 138.5
[M+NH4]+ 237.953183 156.4
[M+K]+ 258.882518 134.4
[M+H-H2O]+ 202.916620 133.8
[M+HCOO]- 264.917561 149.6
[M+CH3COO]- 278.933211 179.5
[M+Na-2H]- 240.894026 136.2
[M]+ 219.91881142 152.9
[M]- 219.91990858 152.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe