CID 90481551

Isopropyl (3-(4-methylphenyl)-6-oxo-1(6h)-pyridazinyl)acetate

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CC1=CC=C(C=C1)C2=NN(C(=O)C=C2)CC(=O)OC(C)C
InChI
InChI=1S/C16H18N2O3/c1-11(2)21-16(20)10-18-15(19)9-8-14(17-18)13-6-4-12(3)5-7-13/h4-9,11H,10H2,1-3H3
InChIKey
CQKDVNAFFYHFCZ-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.13174 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.139016 165.2
[M+Na]+ 309.120958 173.6
[M-H]- 285.124464 169.6
[M+NH4]+ 304.165563 178.2
[M+K]+ 325.094898 170.3
[M+H-H2O]+ 269.129000 156.0
[M+HCOO]- 331.129941 185.2
[M+CH3COO]- 345.145591 202.5
[M+Na-2H]- 307.106406 167.8
[M]+ 286.13119142 168.7
[M]- 286.13228858 168.7
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.