CID 135429461

Schembl6449978

Structural Information

Molecular Formula
C20H21N3O4
SMILES
CC1=C(N=CC=C1)C2=NOC(=N2)C3=C(C=CC(=C3)C4OCC(CO4)(C)C)O
InChI
InChI=1S/C20H21N3O4/c1-12-5-4-8-21-16(12)17-22-18(27-23-17)14-9-13(6-7-15(14)24)19-25-10-20(2,3)11-26-19/h4-9,19,24H,10-11H2,1-3H3
InChIKey
SWYYPGZONYTAFR-UHFFFAOYSA-N
Compound name
4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

367.1532 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16048 188.8
[M+Na]+ 390.14242 197.5
[M-H]- 366.14592 198.9
[M+NH4]+ 385.18702 195.7
[M+K]+ 406.11636 196.0
[M+H-H2O]+ 350.15046 178.1
[M+HCOO]- 412.15140 202.4
[M+CH3COO]- 426.16705 198.7
[M+Na-2H]- 388.12787 190.3
[M]+ 367.15265 190.6
[M]- 367.15375 190.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe