CID 65283302

2-(3-bromo-5-methylthiophen-2-yl)acetic acid

Structural Information

Molecular Formula
C7H7BrO2S
SMILES
CC1=CC(=C(S1)CC(=O)O)Br
InChI
InChI=1S/C7H7BrO2S/c1-4-2-5(8)6(11-4)3-7(9)10/h2H,3H2,1H3,(H,9,10)
InChIKey
VWMYXKBJBYBCOA-UHFFFAOYSA-N
Compound name
2-(3-bromo-5-methylthiophen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.93501 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.942286 136.1
[M+Na]+ 256.924228 149.5
[M-H]- 232.927734 142.2
[M+NH4]+ 251.968833 159.7
[M+K]+ 272.898168 138.0
[M+H-H2O]+ 216.932270 137.3
[M+HCOO]- 278.933211 152.8
[M+CH3COO]- 292.948861 183.4
[M+Na-2H]- 254.909676 138.7
[M]+ 233.93446142 157.1
[M]- 233.93555858 157.1
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

No patent data available for this compound.