CID 6476762

Schembl9363028

Structural Information

Molecular Formula
C21H26Cl2N2S
SMILES
CC(=CCC/C(=C/CSC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl)/C)C
InChI
InChI=1S/C21H26Cl2N2S/c1-16(2)5-4-6-17(3)9-12-26-21(14-25-11-10-24-15-25)19-8-7-18(22)13-20(19)23/h5,7-11,13,15,21H,4,6,12,14H2,1-3H3/b17-9+
InChIKey
MQILKXUBPIQNQI-RQZCQDPDSA-N
Compound name
1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

408.1194 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.12668 197.1
[M+Na]+ 431.10862 203.7
[M-H]- 407.11212 200.1
[M+NH4]+ 426.15322 209.2
[M+K]+ 447.08256 195.0
[M+H-H2O]+ 391.11666 189.3
[M+HCOO]- 453.11760 200.0
[M+CH3COO]- 467.13325 220.9
[M+Na-2H]- 429.09407 190.2
[M]+ 408.11885 203.2
[M]- 408.11995 203.2
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