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]+ 368.19688 190.1
[M+Na]+ 390.17882 196.3
[M-H]- 366.18232 198.0
[M+NH4]+ 385.22342 203.5
[M+K]+ 406.15276 188.4
[M+H-H2O]+ 350.18686 184.9
[M+HCOO]- 412.18780 215.1
[M+CH3COO]- 426.20345 219.1
[M+Na-2H]- 388.16427 194.3
[M]+ 367.18905 194.9
[M]- 367.19015 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.