CID 97731196

3,5-dibromo-4-methylthiophene-2-carbaldehyde

Structural Information

Molecular Formula
C6H4Br2OS
SMILES
CC1=C(SC(=C1Br)C=O)Br
InChI
InChI=1S/C6H4Br2OS/c1-3-5(7)4(2-9)10-6(3)8/h2H,1H3
InChIKey
LUWKKFRATWMTJN-UHFFFAOYSA-N
Compound name
3,5-dibromo-4-methylthiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.83496 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.84224 126.3
[M+Na]+ 304.82418 140.9
[M-H]- 280.82768 134.6
[M+NH4]+ 299.86878 148.8
[M+K]+ 320.79812 125.0
[M+H-H2O]+ 264.83222 135.5
[M+HCOO]- 326.83316 140.9
[M+CH3COO]- 340.84881 199.6
[M+Na-2H]- 302.80963 131.5
[M]+ 281.83441 163.0
[M]- 281.83551 163.0
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.