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]+ 372.155406 192.9
[M+Na]+ 394.137348 200.4
[M-H]- 370.140854 193.5
[M+NH4]+ 389.181953 203.6
[M+K]+ 410.111288 196.0
[M+H-H2O]+ 354.145390 178.5
[M+HCOO]- 416.146331 208.5
[M+CH3COO]- 430.161981 224.4
[M+Na-2H]- 392.122796 194.1
[M]+ 371.14758142 192.6
[M]- 371.14867858 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.