CID 3060317

77965-44-7

Structural Information

Molecular Formula
C21H23ClN2O3
SMILES
CN(C)CCN1C2=C(C=C(C=C2)Cl)C(=C1C(=O)OC)OCC3=CC=CC=C3
InChI
InChI=1S/C21H23ClN2O3/c1-23(2)11-12-24-18-10-9-16(22)13-17(18)20(19(24)21(25)26-3)27-14-15-7-5-4-6-8-15/h4-10,13H,11-12,14H2,1-3H3
InChIKey
CNKYBYKGWBSFSC-UHFFFAOYSA-N
Compound name
methyl 5-chloro-1-[2-(dimethylamino)ethyl]-3-phenylmethoxyindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

386.1397 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14698 192.8
[M+Na]+ 409.12892 201.8
[M-H]- 385.13242 200.9
[M+NH4]+ 404.17352 207.4
[M+K]+ 425.10286 197.0
[M+H-H2O]+ 369.13696 184.1
[M+HCOO]- 431.13790 212.0
[M+CH3COO]- 445.15355 224.6
[M+Na-2H]- 407.11437 193.7
[M]+ 386.13915 203.0
[M]- 386.14025 203.0
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

patents stripe