CID 98748

93941-03-8

Structural Information

Molecular Formula
C16H16BrNO4
SMILES
CCOC(=O)C(=CC1=CNC2=C1C=C(C=C2)Br)C(=O)OCC
InChI
InChI=1S/C16H16BrNO4/c1-3-21-15(19)13(16(20)22-4-2)7-10-9-18-14-6-5-11(17)8-12(10)14/h5-9,18H,3-4H2,1-2H3
InChIKey
XFWAGGLINZUVII-UHFFFAOYSA-N
Compound name
diethyl 2-[(5-bromo-1H-indol-3-yl)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.02628 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.03356 176.0
[M+Na]+ 388.01550 177.0
[M+NH4]+ 383.06010 177.8
[M+K]+ 403.98944 179.5
[M-H]- 364.01900 173.6
[M+Na-2H]- 386.00095 175.3
[M]+ 365.02573 173.9
[M]- 365.02683 173.9
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.