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 221.8
[M+Na]+ 477.27554 226.8
[M-H]- 453.27904 231.0
[M+NH4]+ 472.32014 234.2
[M+K]+ 493.24948 221.5
[M+H-H2O]+ 437.28358 210.8
[M+HCOO]- 499.28452 241.9
[M+CH3COO]- 513.30017 252.8
[M+Na-2H]- 475.26099 219.7
[M]+ 454.28577 232.2
[M]- 454.28687 232.2
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.