CID 5271694

Chembl277837

Structural Information

Molecular Formula
C22H29ClN2O3
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)C(C)(C)C
InChI
InChI=1S/C22H29ClN2O3/c1-15-12-17(28-25-15)8-6-5-7-10-26-20-18(22(2,3)4)13-16(14-19(20)23)21-24-9-11-27-21/h12-14H,5-11H2,1-4H3
InChIKey
UFFXLUULWCBDQY-UHFFFAOYSA-N
Compound name
5-[5-[2-tert-butyl-6-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

404.18668 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19396 202.0
[M+Na]+ 427.17590 209.8
[M-H]- 403.17940 210.5
[M+NH4]+ 422.22050 212.4
[M+K]+ 443.14984 206.4
[M+H-H2O]+ 387.18394 193.8
[M+HCOO]- 449.18488 214.7
[M+CH3COO]- 463.20053 221.4
[M+Na-2H]- 425.16135 200.3
[M]+ 404.18613 210.8
[M]- 404.18723 210.8
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.