CID 516141

Chembl333818

Structural Information

Molecular Formula
C19H25N5O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)CC(C)O)C)C3=NN(N=N3)C
InChI
InChI=1S/C19H25N5O3/c1-12-8-15(19-20-23-24(4)21-19)9-13(2)18(12)26-7-5-6-17-11-16(22-27-17)10-14(3)25/h8-9,11,14,25H,5-7,10H2,1-4H3
InChIKey
SFQLHXHCSGVAAY-UHFFFAOYSA-N
Compound name
1-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2-oxazol-3-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.19574 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.203016 189.2
[M+Na]+ 394.184958 198.9
[M-H]- 370.188464 193.6
[M+NH4]+ 389.229563 196.6
[M+K]+ 410.158898 195.0
[M+H-H2O]+ 354.193000 178.6
[M+HCOO]- 416.193941 206.4
[M+CH3COO]- 430.209591 216.6
[M+Na-2H]- 392.170406 187.1
[M]+ 371.19519142 197.1
[M]- 371.19628858 197.1
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

No patent data available for this compound.