CID 4086163

3-(6-oxo-3-phenylpyridazin-1(6h)-yl)propanoic acid

Structural Information

Molecular Formula
C13H12N2O3
SMILES
C1=CC=C(C=C1)C2=NN(C(=O)C=C2)CCC(=O)O
InChI
InChI=1S/C13H12N2O3/c16-12-7-6-11(10-4-2-1-3-5-10)14-15(12)9-8-13(17)18/h1-7H,8-9H2,(H,17,18)
InChIKey
NZUXPNSGLKNCQR-UHFFFAOYSA-N
Compound name
3-(6-oxo-3-phenylpyridazin-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

244.0848 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09208 152.5
[M+Na]+ 267.07402 161.0
[M-H]- 243.07752 155.5
[M+NH4]+ 262.11862 166.2
[M+K]+ 283.04796 157.0
[M+H-H2O]+ 227.08206 143.7
[M+HCOO]- 289.08300 173.0
[M+CH3COO]- 303.09865 189.6
[M+Na-2H]- 265.05947 158.1
[M]+ 244.08425 153.3
[M]- 244.08535 153.3
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