CID 641474

20627-04-7

Structural Information

Molecular Formula
C6H5BrO2
SMILES
CC1=C(C=C(O1)C=O)Br
InChI
InChI=1S/C6H5BrO2/c1-4-6(7)2-5(3-8)9-4/h2-3H,1H3
InChIKey
ABSGBYBACFSCEK-UHFFFAOYSA-N
Compound name
4-bromo-5-methylfuran-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

187.9473 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.954576 129.2
[M+Na]+ 210.936518 143.2
[M-H]- 186.940024 137.0
[M+NH4]+ 205.981123 153.5
[M+K]+ 226.910458 134.4
[M+H-H2O]+ 170.944560 130.6
[M+HCOO]- 232.945501 152.6
[M+CH3COO]- 246.961151 178.6
[M+Na-2H]- 208.921966 137.4
[M]+ 187.94675142 150.6
[M]- 187.94784858 150.6
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