CID 243185

10184-96-0

Structural Information

Molecular Formula
C16H17NO4
SMILES
CCOC(=O)C(=CC1=CNC2=CC=CC=C21)C(=O)OCC
InChI
InChI=1S/C16H17NO4/c1-3-20-15(18)13(16(19)21-4-2)9-11-10-17-14-8-6-5-7-12(11)14/h5-10,17H,3-4H2,1-2H3
InChIKey
PFJFOJBUEHKUCE-UHFFFAOYSA-N
Compound name
diethyl 2-(1H-indol-3-ylmethylidene)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

287.11575 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 167.0
[M+Na]+ 310.10497 174.0
[M-H]- 286.10847 168.9
[M+NH4]+ 305.14957 183.3
[M+K]+ 326.07891 170.7
[M+H-H2O]+ 270.11301 160.1
[M+HCOO]- 332.11395 186.9
[M+CH3COO]- 346.12960 196.9
[M+Na-2H]- 308.09042 168.5
[M]+ 287.11520 170.9
[M]- 287.11630 170.9
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.