CID 18536848

Methyl 4-bromo-5-methylthiophene-2-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

149
Patents

233.93501 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.94229 135.3
[M+Na]+ 256.92423 149.3
[M-H]- 232.92773 142.9
[M+NH4]+ 251.96883 159.8
[M+K]+ 272.89817 138.9
[M+H-H2O]+ 216.93227 136.6
[M+HCOO]- 278.93321 153.6
[M+CH3COO]- 292.94886 185.2
[M+Na-2H]- 254.90968 138.5
[M]+ 233.93446 158.1
[M]- 233.93556 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

literature stripe

Patent stripe

patents stripe