CID 134413828

2222136-38-9

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

11
Patents

247.91428 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.921556 137.0
[M+Na]+ 270.903498 151.0
[M-H]- 246.907004 144.5
[M+NH4]+ 265.948103 160.7
[M+K]+ 286.877438 140.4
[M+H-H2O]+ 230.911540 138.1
[M+HCOO]- 292.912481 155.6
[M+CH3COO]- 306.928131 186.2
[M+Na-2H]- 268.888946 140.3
[M]+ 247.91373142 160.4
[M]- 247.91482858 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