CID 125511888

5-bromo-1-ethyl-3-formyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C12H10BrNO3
SMILES
CCN1C2=C(C=C(C=C2)Br)C(=C1C(=O)O)C=O
InChI
InChI=1S/C12H10BrNO3/c1-2-14-10-4-3-7(13)5-8(10)9(6-15)11(14)12(16)17/h3-6H,2H2,1H3,(H,16,17)
InChIKey
OFCYVRBLJQASFD-UHFFFAOYSA-N
Compound name
5-bromo-1-ethyl-3-formylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.9844 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.99168 155.6
[M+Na]+ 317.97362 170.0
[M-H]- 293.97712 161.4
[M+NH4]+ 313.01822 176.2
[M+K]+ 333.94756 158.1
[M+H-H2O]+ 277.98166 155.7
[M+HCOO]- 339.98260 175.9
[M+CH3COO]- 353.99825 197.0
[M+Na-2H]- 315.95907 160.4
[M]+ 294.98385 178.2
[M]- 294.98495 178.2
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

No patent data available for this compound.