CID 76583

3-bromobenzaldehyde

Structural Information

Molecular Formula
C7H5BrO
SMILES
C1=CC(=CC(=C1)Br)C=O
InChI
InChI=1S/C7H5BrO/c8-7-3-1-2-6(4-7)5-9/h1-5H
InChIKey
SUISZCALMBHJQX-UHFFFAOYSA-N
Compound name
3-bromobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

9302
Patents

183.95238 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.95966 126.5
[M+Na]+ 206.94160 139.1
[M-H]- 182.94510 133.3
[M+NH4]+ 201.98620 150.1
[M+K]+ 222.91554 128.7
[M+H-H2O]+ 166.94964 127.5
[M+HCOO]- 228.95058 149.6
[M+CH3COO]- 242.96623 178.5
[M+Na-2H]- 204.92705 136.2
[M]+ 183.95183 145.4
[M]- 183.95293 145.4
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