CID 24180718

4-(6-{[(1r)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

Structural Information

Molecular Formula
C17H18N4O3
SMILES
CC[C@H](CO)NC1=NN2C(=NC=C2C3=CC=C(C=C3)C(=O)O)C=C1
InChI
InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1
InChIKey
KKZYGUVAFJCULH-CYBMUJFWSA-N
Compound name
4-[6-[[(2R)-1-hydroxybutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

326.13788 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14516 174.8
[M+Na]+ 349.12710 182.5
[M-H]- 325.13060 176.8
[M+NH4]+ 344.17170 185.8
[M+K]+ 365.10104 177.4
[M+H-H2O]+ 309.13514 165.5
[M+HCOO]- 371.13608 192.9
[M+CH3COO]- 385.15173 207.4
[M+Na-2H]- 347.11255 178.2
[M]+ 326.13733 176.6
[M]- 326.13843 176.6
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

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