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]+ 234.94229 136.1
[M+Na]+ 256.92423 149.5
[M-H]- 232.92773 142.2
[M+NH4]+ 251.96883 159.7
[M+K]+ 272.89817 138.0
[M+H-H2O]+ 216.93227 137.3
[M+HCOO]- 278.93321 152.8
[M+CH3COO]- 292.94886 183.4
[M+Na-2H]- 254.90968 138.7
[M]+ 233.93446 157.1
[M]- 233.93556 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.