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

literature stripe

Patent stripe

patents stripe