CID 6476763

Schembl9362972

Structural Information

Molecular Formula
C21H27Cl2N3
SMILES
CC(=CCC/C(=C/CNC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl)/C)C
InChI
InChI=1S/C21H27Cl2N3/c1-16(2)5-4-6-17(3)9-10-25-21(14-26-12-11-24-15-26)19-8-7-18(22)13-20(19)23/h5,7-9,11-13,15,21,25H,4,6,10,14H2,1-3H3/b17-9+
InChIKey
XGEHEXQNEBQWGM-RQZCQDPDSA-N
Compound name
(2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

391.1582 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.16548 198.0
[M+Na]+ 414.14742 203.4
[M-H]- 390.15092 200.2
[M+NH4]+ 409.19202 209.4
[M+K]+ 430.12136 194.8
[M+H-H2O]+ 374.15546 188.9
[M+HCOO]- 436.15640 206.7
[M+CH3COO]- 450.17205 222.3
[M+Na-2H]- 412.13287 193.9
[M]+ 391.15765 201.2
[M]- 391.15875 201.2
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