CID 3052594

69025-11-2

Structural Information

Molecular Formula
C13H13BrN2O4
SMILES
C1=CC(=CC=C1OC2=NN(C(=O)C=C2)CC(CO)O)Br
InChI
InChI=1S/C13H13BrN2O4/c14-9-1-3-11(4-2-9)20-12-5-6-13(19)16(15-12)7-10(18)8-17/h1-6,10,17-18H,7-8H2
InChIKey
JUGIXWRIPFYJJT-UHFFFAOYSA-N
Compound name
6-(4-bromophenoxy)-2-(2,3-dihydroxypropyl)pyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.00586 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.01314 163.6
[M+Na]+ 362.99508 174.3
[M-H]- 338.99858 168.0
[M+NH4]+ 358.03968 176.9
[M+K]+ 378.96902 162.6
[M+H-H2O]+ 323.00312 161.4
[M+HCOO]- 385.00406 180.2
[M+CH3COO]- 399.01971 200.6
[M+Na-2H]- 360.98053 169.1
[M]+ 340.00531 183.6
[M]- 340.00641 183.6
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

No patent data available for this compound.