CID 15954772

5-[5-(2,6-dichloro-4-thiazol-2-yl-phenoxy)pentyl]-3-methyl-isoxazole

Structural Information

Molecular Formula
C18H18Cl2N2O2S
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NC=CS3)Cl
InChI
InChI=1S/C18H18Cl2N2O2S/c1-12-9-14(24-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-25-18/h6,8-11H,2-5,7H2,1H3
InChIKey
YXWDGSVHEVLTFS-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0466 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.05388 191.4
[M+Na]+ 419.03582 203.5
[M-H]- 395.03932 200.1
[M+NH4]+ 414.08042 204.9
[M+K]+ 435.00976 197.4
[M+H-H2O]+ 379.04386 184.0
[M+HCOO]- 441.04480 201.0
[M+CH3COO]- 455.06045 202.7
[M+Na-2H]- 417.02127 188.2
[M]+ 396.04605 203.3
[M]- 396.04715 203.3
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.