CID 9858940

694433-59-5

Structural Information

Molecular Formula
C20H21N3O2
SMILES
CC1=NC(=CC=C1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)
InChIKey
WGZOTBUYUFBEPZ-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

75
References

493
Patents

335.1634 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.17068 182.0
[M+Na]+ 358.15262 191.3
[M-H]- 334.15612 189.8
[M+NH4]+ 353.19722 193.1
[M+K]+ 374.12656 187.7
[M+H-H2O]+ 318.16066 173.8
[M+HCOO]- 380.16160 197.0
[M+CH3COO]- 394.17725 192.7
[M+Na-2H]- 356.13807 183.4
[M]+ 335.16285 184.3
[M]- 335.16395 184.3
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

patents stripe