CID 5271218

98033-82-0

Structural Information

Molecular Formula
C20H25ClN2O3
SMILES
CC1=NOC(=C1)CCCCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl
InChI
InChI=1S/C20H25ClN2O3/c1-15-13-17(26-23-15)7-5-3-2-4-6-11-24-19-9-8-16(14-18(19)21)20-22-10-12-25-20/h8-9,13-14H,2-7,10-12H2,1H3
InChIKey
LHFDVHPLPOZTCW-UHFFFAOYSA-N
Compound name
5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

376.15536 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16264 191.8
[M+Na]+ 399.14458 199.1
[M-H]- 375.14808 199.7
[M+NH4]+ 394.18918 202.7
[M+K]+ 415.11852 195.6
[M+H-H2O]+ 359.15262 182.8
[M+HCOO]- 421.15356 206.8
[M+CH3COO]- 435.16921 214.5
[M+Na-2H]- 397.13003 190.6
[M]+ 376.15481 200.0
[M]- 376.15591 200.0
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