CID 54575171

Da-6886

Structural Information

Molecular Formula
C19H27ClN6O2
SMILES
COC1=CC(=C(C=C1C(=O)NCC2CCN(CC2)CCCN3C=CN=N3)Cl)N
InChI
InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)
InChIKey
AULLTYAISZREAX-UHFFFAOYSA-N
Compound name
4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

23
Patents

406.18842 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.19570 196.5
[M+Na]+ 429.17764 206.7
[M+NH4]+ 424.22224 201.1
[M+K]+ 445.15158 202.4
[M-H]- 405.18114 199.5
[M+Na-2H]- 427.16309 201.4
[M]+ 406.18787 198.6
[M]- 406.18897 198.6
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

patents stripe