CID 4444926

94312-40-0

Structural Information

Molecular Formula
C19H21N3O5
SMILES
CCOC(=O)C(CC1=CNC2=CC=CC(=C21)CC#N)(C(=O)OCC)NC=O
InChI
InChI=1S/C19H21N3O5/c1-3-26-17(24)19(22-12-23,18(25)27-4-2)10-14-11-21-15-7-5-6-13(8-9-20)16(14)15/h5-7,11-12,21H,3-4,8,10H2,1-2H3,(H,22,23)
InChIKey
FUNKHGNEOYWJTP-UHFFFAOYSA-N
Compound name
diethyl 2-[[4-(cyanomethyl)-1H-indol-3-yl]methyl]-2-formamidopropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.14813 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.15541 192.9
[M+Na]+ 394.13735 200.4
[M-H]- 370.14085 193.5
[M+NH4]+ 389.18195 203.6
[M+K]+ 410.11129 196.0
[M+H-H2O]+ 354.14539 178.5
[M+HCOO]- 416.14633 208.5
[M+CH3COO]- 430.16198 224.4
[M+Na-2H]- 392.12280 194.1
[M]+ 371.14758 192.6
[M]- 371.14868 192.6
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.