CID 125959

2-(carboxy-3'-propyl)-3-amino-4-methyl-6-phenylpyridazinium chloride

Structural Information

Molecular Formula
C15H17N3O2
SMILES
CC1=CC(=NN(C1=N)CCCC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C15H17N3O2/c1-11-10-13(12-6-3-2-4-7-12)17-18(15(11)16)9-5-8-14(19)20/h2-4,6-7,10,16H,5,8-9H2,1H3,(H,19,20)
InChIKey
LLZVAIDABZBAGE-UHFFFAOYSA-N
Compound name
4-(6-imino-5-methyl-3-phenylpyridazin-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

21
Patents

271.13208 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.139356 162.9
[M+Na]+ 294.121298 170.7
[M-H]- 270.124804 165.9
[M+NH4]+ 289.165903 175.5
[M+K]+ 310.095238 165.6
[M+H-H2O]+ 254.129340 153.8
[M+HCOO]- 316.130281 183.5
[M+CH3COO]- 330.145931 199.8
[M+Na-2H]- 292.106746 167.1
[M]+ 271.13153142 162.7
[M]- 271.13262858 162.7
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.