CID 135510125

Nsc636840

Structural Information

Molecular Formula
C21H17N5O5
SMILES
COC1=CC(=CC(=C1O)/C=N/NC(=O)C2=CN=CC=C2)N=NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C21H17N5O5/c1-31-18-10-15(24-25-17-7-3-2-6-16(17)21(29)30)9-14(19(18)27)12-23-26-20(28)13-5-4-8-22-11-13/h2-12,27H,1H3,(H,26,28)(H,29,30)/b23-12+,25-24?
InChIKey
OAUBHQNFBHFTEW-ISCSLPTPSA-N
Compound name
2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.12296 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13024 195.8
[M+Na]+ 442.11218 200.8
[M-H]- 418.11568 205.9
[M+NH4]+ 437.15678 203.1
[M+K]+ 458.08612 198.1
[M+H-H2O]+ 402.12022 183.7
[M+HCOO]- 464.12116 222.8
[M+CH3COO]- 478.13681 237.1
[M+Na-2H]- 440.09763 200.6
[M]+ 419.12241 198.4
[M]- 419.12351 198.4
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.