CID 134413828

Methyl5-bromo-2-formylthiophene-3-carboxylate

Structural Information

Molecular Formula
C7H5BrO3S
SMILES
COC(=O)C1=C(SC(=C1)Br)C=O
InChI
InChI=1S/C7H5BrO3S/c1-11-7(10)4-2-6(8)12-5(4)3-9/h2-3H,1H3
InChIKey
NCHWAHLNZNFTRV-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-formylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

247.91428 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.92156 137.0
[M+Na]+ 270.90350 151.0
[M-H]- 246.90700 144.5
[M+NH4]+ 265.94810 160.7
[M+K]+ 286.87744 140.4
[M+H-H2O]+ 230.91154 138.1
[M+HCOO]- 292.91248 155.6
[M+CH3COO]- 306.92813 186.2
[M+Na-2H]- 268.88895 140.3
[M]+ 247.91373 160.4
[M]- 247.91483 160.4
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