CID 57839448

Methyl 5-bromo-2-methylthiophene-3-carboxylate

Structural Information

Molecular Formula
C7H7BrO2S
SMILES
CC1=C(C=C(S1)Br)C(=O)OC
InChI
InChI=1S/C7H7BrO2S/c1-4-5(7(9)10-2)3-6(8)11-4/h3H,1-2H3
InChIKey
KOLUIHOYXGOSFO-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

233.93501 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.942286 135.3
[M+Na]+ 256.924228 149.3
[M-H]- 232.927734 142.9
[M+NH4]+ 251.968833 159.8
[M+K]+ 272.898168 138.9
[M+H-H2O]+ 216.932270 136.6
[M+HCOO]- 278.933211 153.6
[M+CH3COO]- 292.948861 185.2
[M+Na-2H]- 254.909676 138.5
[M]+ 233.93446142 158.1
[M]- 233.93555858 158.1
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

patents stripe