CID 3011134

R 72440

Structural Information

Molecular Formula
C21H26ClN5O2
SMILES
CC1(COC(=N1)C2=CC=C(C=C2)OCCN3CCN(CC3)C4=NN=C(C=C4)Cl)C
InChI
InChI=1S/C21H26ClN5O2/c1-21(2)15-29-20(23-21)16-3-5-17(6-4-16)28-14-13-26-9-11-27(12-10-26)19-8-7-18(22)24-25-19/h3-8H,9-15H2,1-2H3
InChIKey
QQHHXDWTICQRQI-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5H-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.1775 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.18478 200.0
[M+Na]+ 438.16672 206.9
[M-H]- 414.17022 205.7
[M+NH4]+ 433.21132 205.8
[M+K]+ 454.14066 201.2
[M+H-H2O]+ 398.17476 185.7
[M+HCOO]- 460.17570 207.2
[M+CH3COO]- 474.19135 207.1
[M+Na-2H]- 436.15217 199.3
[M]+ 415.17695 200.6
[M]- 415.17805 200.6
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

No patent data available for this compound.