CID 360924

Nsc623638

Structural Information

Molecular Formula
C21H22N2O3
SMILES
CCOC(=O)C(C)C1=C(C2=CC=CC=C2N1C)C(=O)C3=CN=C(C=C3)C
InChI
InChI=1S/C21H22N2O3/c1-5-26-21(25)14(3)19-18(16-8-6-7-9-17(16)23(19)4)20(24)15-11-10-13(2)22-12-15/h6-12,14H,5H2,1-4H3
InChIKey
WLCYHJXUIPJJET-UHFFFAOYSA-N
Compound name
ethyl 2-[1-methyl-3-(6-methylpyridine-3-carbonyl)indol-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.16306 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 184.5
[M+Na]+ 373.15228 193.2
[M-H]- 349.15578 190.3
[M+NH4]+ 368.19688 197.8
[M+K]+ 389.12622 188.9
[M+H-H2O]+ 333.16032 175.5
[M+HCOO]- 395.16126 203.7
[M+CH3COO]- 409.17691 216.6
[M+Na-2H]- 371.13773 183.9
[M]+ 350.16251 190.4
[M]- 350.16361 190.4
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.