CID 516139

Chembl111294

Structural Information

Molecular Formula
C18H23N5O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C(C)O)C)C3=NN(N=N3)C
InChI
InChI=1S/C18H23N5O3/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/h8-10,13,24H,5-7H2,1-4H3
InChIKey
WQZHWXMLRCKWAG-UHFFFAOYSA-N
Compound name
1-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2-oxazol-3-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.18008 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.187356 184.8
[M+Na]+ 380.169298 195.1
[M-H]- 356.172804 189.4
[M+NH4]+ 375.213903 192.9
[M+K]+ 396.143238 191.3
[M+H-H2O]+ 340.177340 174.5
[M+HCOO]- 402.178281 202.5
[M+CH3COO]- 416.193931 213.8
[M+Na-2H]- 378.154746 183.3
[M]+ 357.17953142 192.4
[M]- 357.18062858 192.4
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.