CID 1498

2,6-dimethyl-1-(3-[3-methyl-5-isoxazolyl]-propanyl)-4-[2n-methyl-2h-tetrazol-5-yl]-phenol

Structural Information

Molecular Formula
C17H21N5O2
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NN(N=N3)C
InChI
InChI=1S/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3
InChIKey
RVZKQTQAFHEOKT-UHFFFAOYSA-N
Compound name
5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

327.16953 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17681 177.6
[M+Na]+ 350.15875 189.4
[M-H]- 326.16225 183.3
[M+NH4]+ 345.20335 187.7
[M+K]+ 366.13269 185.4
[M+H-H2O]+ 310.16679 167.0
[M+HCOO]- 372.16773 197.8
[M+CH3COO]- 386.18338 189.1
[M+Na-2H]- 348.14420 177.8
[M]+ 327.16898 185.8
[M]- 327.17008 185.8
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

patents stripe