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

143
Patents

219.91936 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.92664 132.5
[M+Na]+ 242.90858 145.6
[M-H]- 218.91208 138.5
[M+NH4]+ 237.95318 156.4
[M+K]+ 258.88252 134.4
[M+H-H2O]+ 202.91662 133.8
[M+HCOO]- 264.91756 149.6
[M+CH3COO]- 278.93321 179.5
[M+Na-2H]- 240.89403 136.2
[M]+ 219.91881 152.9
[M]- 219.91991 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