CID 1788

Win 53338

Structural Information

Molecular Formula
C18H21ClN2O3
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl
InChI
InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
InChIKey
FCSKOFQQCWLGMV-UHFFFAOYSA-N
Compound name
5-[5-[2-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

8
References

7774
Patents

348.12408 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13136 182.7
[M+Na]+ 371.11330 190.9
[M-H]- 347.11680 190.9
[M+NH4]+ 366.15790 194.7
[M+K]+ 387.08724 187.8
[M+H-H2O]+ 331.12134 174.0
[M+HCOO]- 393.12228 198.3
[M+CH3COO]- 407.13793 193.7
[M+Na-2H]- 369.09875 182.5
[M]+ 348.12353 190.1
[M]- 348.12463 190.1
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