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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08840 166.3
[M+Na]+ 324.07034 177.4
[M-H]- 300.07384 165.5
[M+NH4]+ 319.11494 175.2
[M+K]+ 340.04428 171.2
[M+H-H2O]+ 284.07838 157.2
[M+HCOO]- 346.07932 180.8
[M+CH3COO]- 360.09497 176.0
[M+Na-2H]- 322.05579 169.6
[M]+ 301.08057 167.0
[M]- 301.08167 167.0
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.