CID 70137

5-bromoindole-3-carboxaldehyde

Structural Information

Molecular Formula
C9H6BrNO
SMILES
C1=CC2=C(C=C1Br)C(=CN2)C=O
InChI
InChI=1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
InChIKey
PEENKJZANBYXNB-UHFFFAOYSA-N
Compound name
5-bromo-1H-indole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

541
Patents

222.96329 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.97057 138.1
[M+Na]+ 245.95251 152.7
[M-H]- 221.95601 143.8
[M+NH4]+ 240.99711 161.4
[M+K]+ 261.92645 140.5
[M+H-H2O]+ 205.96055 138.9
[M+HCOO]- 267.96149 160.1
[M+CH3COO]- 281.97714 154.3
[M+Na-2H]- 243.93796 146.9
[M]+ 222.96274 157.8
[M]- 222.96384 157.8
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