CID 14836017

Schembl9200228

Structural Information

Molecular Formula
C17H17Cl2N3O3
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NN=CO3)Cl
InChI
InChI=1S/C17H17Cl2N3O3/c1-11-7-13(25-22-11)5-3-2-4-6-23-16-14(18)8-12(9-15(16)19)17-21-20-10-24-17/h7-10H,2-6H2,1H3
InChIKey
IDEKOTYQZINZOK-UHFFFAOYSA-N
Compound name
2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

381.0647 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.07198 187.0
[M+Na]+ 404.05392 198.4
[M-H]- 380.05742 194.1
[M+NH4]+ 399.09852 197.1
[M+K]+ 420.02786 194.1
[M+H-H2O]+ 364.06196 177.4
[M+HCOO]- 426.06290 198.8
[M+CH3COO]- 440.07855 198.0
[M+Na-2H]- 402.03937 187.1
[M]+ 381.06415 198.4
[M]- 381.06525 198.4
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

patents stripe