CID 516137

Chembl113046

Structural Information

Molecular Formula
C19H25N5O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)CCCO)C)C3=NN(N=N3)C
InChI
InChI=1S/C19H25N5O3/c1-13-10-15(19-20-23-24(3)21-19)11-14(2)18(13)26-9-5-7-17-12-16(22-27-17)6-4-8-25/h10-12,25H,4-9H2,1-3H3
InChIKey
XXXBDOMGFPYSGD-UHFFFAOYSA-N
Compound name
3-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2-oxazol-3-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.19574 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.203016 189.1
[M+Na]+ 394.184958 199.1
[M-H]- 370.188464 193.2
[M+NH4]+ 389.229563 196.6
[M+K]+ 410.158898 194.7
[M+H-H2O]+ 354.193000 178.2
[M+HCOO]- 416.193941 207.3
[M+CH3COO]- 430.209591 215.7
[M+Na-2H]- 392.170406 188.0
[M]+ 371.19519142 197.5
[M]- 371.19628858 197.5
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.