CID 515421

Chembl344360

Structural Information

Molecular Formula
C20H22Cl2N2O2S
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NC(=C(S3)C)C)Cl
InChI
InChI=1S/C20H22Cl2N2O2S/c1-12-9-16(26-24-12)7-5-4-6-8-25-19-17(21)10-15(11-18(19)22)20-23-13(2)14(3)27-20/h9-11H,4-8H2,1-3H3
InChIKey
BLJWTHZIFCIQJU-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

424.0779 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08518 200.7
[M+Na]+ 447.06712 213.5
[M-H]- 423.07062 209.8
[M+NH4]+ 442.11172 213.6
[M+K]+ 463.04106 206.9
[M+H-H2O]+ 407.07516 193.5
[M+HCOO]- 469.07610 209.5
[M+CH3COO]- 483.09175 211.7
[M+Na-2H]- 445.05257 195.2
[M]+ 424.07735 214.1
[M]- 424.07845 214.1
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