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 177.7
[M+Na]+ 388.01550 188.2
[M-H]- 364.01900 182.3
[M+NH4]+ 383.06010 194.8
[M+K]+ 403.98944 176.6
[M+H-H2O]+ 348.02354 176.8
[M+HCOO]- 410.02448 195.1
[M+CH3COO]- 424.04013 206.9
[M+Na-2H]- 386.00095 179.4
[M]+ 365.02573 200.1
[M]- 365.02683 200.1
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.