CID 504452

Schembl14491338

Structural Information

Molecular Formula
C21H27N5O3
SMILES
CCOC1=NC2=C(O1)C=C(C=C2)OCCC3CCN(CC3)C4=NC(=C(N=N4)C)C
InChI
InChI=1S/C21H27N5O3/c1-4-27-21-23-18-6-5-17(13-19(18)29-21)28-12-9-16-7-10-26(11-8-16)20-22-14(2)15(3)24-25-20/h5-6,13,16H,4,7-12H2,1-3H3
InChIKey
MUGCBPVYORWSAR-UHFFFAOYSA-N
Compound name
6-[2-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

397.2114 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.21868 199.6
[M+Na]+ 420.20062 207.8
[M-H]- 396.20412 204.2
[M+NH4]+ 415.24522 205.1
[M+K]+ 436.17456 202.8
[M+H-H2O]+ 380.20866 186.6
[M+HCOO]- 442.20960 212.9
[M+CH3COO]- 456.22525 207.6
[M+Na-2H]- 418.18607 200.2
[M]+ 397.21085 203.8
[M]- 397.21195 203.8
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