CID 58941

5-nitro-3-(p-ethoxybenzyl)-1-(n,n'-dimethylaminoethyl)indole

Structural Information

Molecular Formula
C21H25N3O3
SMILES
CCOC1=CC=C(C=C1)CC2=CN(C3=C2C=C(C=C3)[N+](=O)[O-])CCN(C)C
InChI
InChI=1S/C21H25N3O3/c1-4-27-19-8-5-16(6-9-19)13-17-15-23(12-11-22(2)3)21-10-7-18(24(25)26)14-20(17)21/h5-10,14-15H,4,11-13H2,1-3H3
InChIKey
YQRPQNMVVUYXBV-UHFFFAOYSA-N
Compound name
2-[3-[(4-ethoxyphenyl)methyl]-5-nitroindol-1-yl]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.1896 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.196876 190.1
[M+Na]+ 390.178818 196.3
[M-H]- 366.182324 198.0
[M+NH4]+ 385.223423 203.5
[M+K]+ 406.152758 188.4
[M+H-H2O]+ 350.186860 184.9
[M+HCOO]- 412.187801 215.1
[M+CH3COO]- 426.203451 219.1
[M+Na-2H]- 388.164266 194.3
[M]+ 367.18905142 194.9
[M]- 367.19014858 194.9
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.