CID 516118

5-[5-[2,6-dichloro-4-(2-chlorotetrazol-5-yl)phenoxy]pentyl]-3-methyl-isoxazole

Structural Information

Molecular Formula
C16H16Cl3N5O2
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NN(N=N3)Cl)Cl
InChI
InChI=1S/C16H16Cl3N5O2/c1-10-7-12(26-22-10)5-3-2-4-6-25-15-13(17)8-11(9-14(15)18)16-20-23-24(19)21-16/h7-9H,2-6H2,1H3
InChIKey
FKROZZVJJDGDLN-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(2-chlorotetrazol-5-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.03696 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.04424 190.9
[M+Na]+ 438.02618 202.7
[M-H]- 414.02968 193.5
[M+NH4]+ 433.07078 198.4
[M+K]+ 454.00012 196.8
[M+H-H2O]+ 398.03422 178.9
[M+HCOO]- 460.03516 195.1
[M+CH3COO]- 474.05081 199.6
[M+Na-2H]- 436.01163 188.7
[M]+ 415.03641 200.4
[M]- 415.03751 200.4
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

No patent data available for this compound.