CID 13987675

1be39o6905

Structural Information

Molecular Formula
C19H24ClN3O4
SMILES
CCCC1=C(C=CC(=C1)C(=O)O)OCCCNC2=C(C(=O)N(N=C2)CC)Cl
InChI
InChI=1S/C19H24ClN3O4/c1-3-6-13-11-14(19(25)26)7-8-16(13)27-10-5-9-21-15-12-22-23(4-2)18(24)17(15)20/h7-8,11-12,21H,3-6,9-10H2,1-2H3,(H,25,26)
InChIKey
ZGRLHYNHBATWKF-UHFFFAOYSA-N
Compound name
4-[3-[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]propoxy]-3-propylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

393.14554 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15282 191.5
[M+Na]+ 416.13476 199.5
[M-H]- 392.13826 194.3
[M+NH4]+ 411.17936 200.4
[M+K]+ 432.10870 193.5
[M+H-H2O]+ 376.14280 182.2
[M+HCOO]- 438.14374 206.5
[M+CH3COO]- 452.15939 222.1
[M+Na-2H]- 414.12021 191.9
[M]+ 393.14499 198.5
[M]- 393.14609 198.5
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

patents stripe