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]+ 287.13902 165.2
[M+Na]+ 309.12096 173.6
[M-H]- 285.12446 169.6
[M+NH4]+ 304.16556 178.2
[M+K]+ 325.09490 170.3
[M+H-H2O]+ 269.12900 156.0
[M+HCOO]- 331.12994 185.2
[M+CH3COO]- 345.14559 202.5
[M+Na-2H]- 307.10641 167.8
[M]+ 286.13119 168.7
[M]- 286.13229 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.