CID 516138

Chembl323624

Structural Information

Molecular Formula
C18H21N5O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C(=O)C)C)C3=NN(N=N3)C
InChI
InChI=1S/C18H21N5O3/c1-11-8-14(18-19-22-23(4)20-18)9-12(2)17(11)25-7-5-6-15-10-16(13(3)24)21-26-15/h8-10H,5-7H2,1-4H3
InChIKey
YVCXTQXCEZQWNN-UHFFFAOYSA-N
Compound name
1-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2-oxazol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.16443 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17171 183.7
[M+Na]+ 378.15365 194.7
[M-H]- 354.15715 189.5
[M+NH4]+ 373.19825 192.4
[M+K]+ 394.12759 191.1
[M+H-H2O]+ 338.16169 173.1
[M+HCOO]- 400.16263 202.9
[M+CH3COO]- 414.17828 215.4
[M+Na-2H]- 376.13910 182.5
[M]+ 355.16388 192.3
[M]- 355.16498 192.3
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.