CID 135415740

Nsc679064

Structural Information

Molecular Formula

C₁₃H₁₁N₅O₄

SMILES

CC(C1=CC=C(C=C1)N2C3=C(C(=O)NNC3=O)N=N2)C(=O)O

InChI

InChI=1S/C13H11N5O4/c1-6(13(21)22)7-2-4-8(5-3-7)18-10-9(14-17-18)11(19)15-16-12(10)20/h2-6H,1H3,(H,15,19)(H,16,20)(H,21,22)

InChIKey

JMYWCIDVJQKLDI-UHFFFAOYSA-N

Compound name

2-[4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 301.08112 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	302.088396	166.3
[M+Na]+	324.070338	177.4
[M-H]-	300.073844	165.5
[M+NH4]+	319.114943	175.2
[M+K]+	340.044278	171.2
[M+H-H2O]+	284.078380	157.2
[M+HCOO]-	346.079321	180.8
[M+CH3COO]-	360.094971	176.0
[M+Na-2H]-	322.055786	169.6
[M]+	301.08057142	167.0
[M]-	301.08166858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.