CID 5271690

Chembl140261

Structural Information

Molecular Formula
C18H20ClN3O5
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)[N+](=O)[O-]
InChI
InChI=1S/C18H20ClN3O5/c1-12-9-14(27-21-12)5-3-2-4-7-25-17-15(19)10-13(11-16(17)22(23)24)18-20-6-8-26-18/h9-11H,2-8H2,1H3
InChIKey
PNVRSOAWFNXNNV-UHFFFAOYSA-N
Compound name
5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

393.10916 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11644 195.1
[M+Na]+ 416.09838 201.2
[M-H]- 392.10188 203.6
[M+NH4]+ 411.14298 204.1
[M+K]+ 432.07232 194.8
[M+H-H2O]+ 376.10642 190.8
[M+HCOO]- 438.10736 211.4
[M+CH3COO]- 452.12301 211.9
[M+Na-2H]- 414.08383 196.8
[M]+ 393.10861 201.2
[M]- 393.10971 201.2
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