CID 516119

Chembl113564

Structural Information

Molecular Formula
C16H19N5O2
SMILES
CC1=CC(=CC(=C1OCCC2=CC(=NO2)C)C)C3=NN(N=N3)C
InChI
InChI=1S/C16H19N5O2/c1-10-7-13(16-17-20-21(4)18-16)8-11(2)15(10)22-6-5-14-9-12(3)19-23-14/h7-9H,5-6H2,1-4H3
InChIKey
MMAKATGSYRJQPM-UHFFFAOYSA-N
Compound name
5-[2-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]ethyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.15387 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16115 173.2
[M+Na]+ 336.14309 185.5
[M-H]- 312.14659 179.1
[M+NH4]+ 331.18769 183.9
[M+K]+ 352.11703 181.7
[M+H-H2O]+ 296.15113 162.8
[M+HCOO]- 358.15207 193.7
[M+CH3COO]- 372.16772 185.2
[M+Na-2H]- 334.12854 173.9
[M]+ 313.15332 181.1
[M]- 313.15442 181.1
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

No patent data available for this compound.