CID 11601059

56008-63-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
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

No literature data available for this compound.

Patent stripe

patents stripe