CID 146049984

2413876-13-6

Structural Information

Molecular Formula
C9H7BrO2S2
SMILES
CC1=C(SC2=C1SC=C2Br)C(=O)OC
InChI
InChI=1S/C9H7BrO2S2/c1-4-6-8(5(10)3-13-6)14-7(4)9(11)12-2/h3H,1-2H3
InChIKey
QXNDDGQIDKHOFJ-UHFFFAOYSA-N
Compound name
methyl 3-bromo-6-methylthieno[3,2-b]thiophene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.90707 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.91435 144.3
[M+Na]+ 312.89629 161.3
[M-H]- 288.89979 153.6
[M+NH4]+ 307.94089 170.2
[M+K]+ 328.87023 149.9
[M+H-H2O]+ 272.90433 147.2
[M+HCOO]- 334.90527 159.1
[M+CH3COO]- 348.92092 193.9
[M+Na-2H]- 310.88174 146.4
[M]+ 289.90652 170.4
[M]- 289.90762 170.4
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

No patent data available for this compound.