CID 6483422

2-{4-[[5-(3-methyl-5-isoxazolyl)pentyl]oxy]phenyl}benzothiazole

Structural Information

Molecular Formula
C22H22N2O2S
SMILES
CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C22H22N2O2S/c1-16-15-19(26-24-16)7-3-2-6-14-25-18-12-10-17(11-13-18)22-23-20-8-4-5-9-21(20)27-22/h4-5,8-13,15H,2-3,6-7,14H2,1H3
InChIKey
SASYWYZZWPSXDQ-UHFFFAOYSA-N
Compound name
5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

378.1402 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14748 190.0
[M+Na]+ 401.12942 200.5
[M-H]- 377.13292 200.0
[M+NH4]+ 396.17402 203.7
[M+K]+ 417.10336 195.5
[M+H-H2O]+ 361.13746 181.9
[M+HCOO]- 423.13840 208.4
[M+CH3COO]- 437.15405 201.5
[M+Na-2H]- 399.11487 189.8
[M]+ 378.13965 199.2
[M]- 378.14075 199.2
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

patents stripe