CID 504458

Chembl2062775

Structural Information

Molecular Formula
C21H26N4O2
SMILES
CCC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C
InChI
InChI=1S/C21H26N4O2/c1-3-19-18-6-5-17(14-20(18)27-24-19)26-13-10-16-8-11-25(12-9-16)21-7-4-15(2)22-23-21/h4-7,14,16H,3,8-13H2,1-2H3
InChIKey
QSFCQRWKAYUVTL-UHFFFAOYSA-N
Compound name
3-ethyl-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

366.20557 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.21285 191.3
[M+Na]+ 389.19479 198.8
[M-H]- 365.19829 196.8
[M+NH4]+ 384.23939 199.3
[M+K]+ 405.16873 193.6
[M+H-H2O]+ 349.20283 178.8
[M+HCOO]- 411.20377 205.9
[M+CH3COO]- 425.21942 199.9
[M+Na-2H]- 387.18024 192.8
[M]+ 366.20502 193.3
[M]- 366.20612 193.3
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