CID 163826

Gyki-16084

Structural Information

Molecular Formula
C16H19N3O3
SMILES
C1C(OC2=CC=CC=C2O1)CNCCCN3C(=O)C=CC=N3
InChI
InChI=1S/C16H19N3O3/c20-16-7-3-9-18-19(16)10-4-8-17-11-13-12-21-14-5-1-2-6-15(14)22-13/h1-3,5-7,9,13,17H,4,8,10-12H2
InChIKey
FJNRJBQUOQLUNQ-UHFFFAOYSA-N
Compound name
2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]pyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

138
Patents

301.14264 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.14992 170.1
[M+Na]+ 324.13186 176.5
[M-H]- 300.13536 175.4
[M+NH4]+ 319.17646 180.0
[M+K]+ 340.10580 174.3
[M+H-H2O]+ 284.13990 159.5
[M+HCOO]- 346.14084 187.8
[M+CH3COO]- 360.15649 180.3
[M+Na-2H]- 322.11731 178.3
[M]+ 301.14209 171.5
[M]- 301.14319 171.5
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