CID 22400

Rc-12

Structural Information

Molecular Formula
C20H36BrN3O2
SMILES
CCN(CC)CCN(CCN(CC)CC)C1=CC(=C(C=C1Br)OC)OC
InChI
InChI=1S/C20H36BrN3O2/c1-7-22(8-2)11-13-24(14-12-23(9-3)10-4)18-16-20(26-6)19(25-5)15-17(18)21/h15-16H,7-14H2,1-6H3
InChIKey
HKEQSBHKLCETQW-UHFFFAOYSA-N
Compound name
N'-(2-bromo-4,5-dimethoxyphenyl)-N'-[2-(diethylamino)ethyl]-N,N-diethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

22
Patents

429.1991 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.206376 201.5
[M+Na]+ 452.188318 207.3
[M-H]- 428.191824 209.9
[M+NH4]+ 447.232923 216.4
[M+K]+ 468.162258 198.0
[M+H-H2O]+ 412.196360 196.4
[M+HCOO]- 474.197301 224.0
[M+CH3COO]- 488.212951 243.0
[M+Na-2H]- 450.173766 201.0
[M]+ 429.19855142 228.1
[M]- 429.19964858 228.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe