CID 53102

Indole, 1-(bis(2-(diethylamino)ethyl)amino)-5-chloro-3-(p-tolyl)-, dihydrochloride

Structural Information

Molecular Formula
C27H39ClN4
SMILES
CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)C
InChI
InChI=1S/C27H39ClN4/c1-6-29(7-2)16-18-31(19-17-30(8-3)9-4)32-21-26(23-12-10-22(5)11-13-23)25-20-24(28)14-15-27(25)32/h10-15,20-21H,6-9,16-19H2,1-5H3
InChIKey
AVLOTCMXQWUTNF-UHFFFAOYSA-N
Compound name
N'-[5-chloro-3-(4-methylphenyl)indol-1-yl]-N'-[2-(diethylamino)ethyl]-N,N-diethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.28632 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.29360 218.5
[M+Na]+ 477.27554 231.3
[M+NH4]+ 472.32014 226.4
[M+K]+ 493.24948 222.7
[M-H]- 453.27904 225.5
[M+Na-2H]- 475.26099 225.4
[M]+ 454.28577 222.7
[M]- 454.28687 222.7
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.