CID 12076532

Chembl382222

Structural Information

Molecular Formula
C12H10BrNO3
SMILES
CCOC(=O)/C=C\1/C2=C(C=CC(=C2)Br)NC1=O
InChI
InChI=1S/C12H10BrNO3/c1-2-17-11(15)6-9-8-5-7(13)3-4-10(8)14-12(9)16/h3-6H,2H2,1H3,(H,14,16)/b9-6-
InChIKey
AJEDMQSDWJQCSG-TWGQIWQCSA-N
Compound name
ethyl (2Z)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

294.9844 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.99168 158.4
[M+Na]+ 317.97362 170.5
[M-H]- 293.97712 163.2
[M+NH4]+ 313.01822 178.6
[M+K]+ 333.94756 158.3
[M+H-H2O]+ 277.98166 158.5
[M+HCOO]- 339.98260 176.2
[M+CH3COO]- 353.99825 194.5
[M+Na-2H]- 315.95907 162.0
[M]+ 294.98385 177.2
[M]- 294.98495 177.2
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

No patent data available for this compound.