CID 95062

1,3-benzodioxole-5-carboxaldehyde, 6-bromo-

Structural Information

Molecular Formula
C8H5BrO3
SMILES
C1OC2=C(O1)C=C(C(=C2)C=O)Br
InChI
InChI=1S/C8H5BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
InChIKey
CSQUXTSIDQURDV-UHFFFAOYSA-N
Compound name
6-bromo-1,3-benzodioxole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

441
Patents

227.94221 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.94949 139.5
[M+Na]+ 250.93143 152.8
[M-H]- 226.93493 148.4
[M+NH4]+ 245.97603 161.8
[M+K]+ 266.90537 145.0
[M+H-H2O]+ 210.93947 141.0
[M+HCOO]- 272.94041 160.2
[M+CH3COO]- 286.95606 184.2
[M+Na-2H]- 248.91688 148.9
[M]+ 227.94166 161.2
[M]- 227.94276 161.2
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