CID 5328806

Nsc650563

Structural Information

Molecular Formula
C13H8N4O2
SMILES
C1=CC(=C(C=C1/C=C(\C#N)/C(=C(C#N)C#N)N)O)O
InChI
InChI=1S/C13H8N4O2/c14-5-9(13(17)10(6-15)7-16)3-8-1-2-11(18)12(19)4-8/h1-4,18-19H,17H2/b9-3+
InChIKey
QUSWOXFVFXXENN-YCRREMRBSA-N
Compound name
(3Z)-2-amino-4-(3,4-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

252.06473 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07201 181.2
[M+Na]+ 275.05395 187.7
[M-H]- 251.05745 183.7
[M+NH4]+ 270.09855 186.9
[M+K]+ 291.02789 184.8
[M+H-H2O]+ 235.06199 168.2
[M+HCOO]- 297.06293 184.7
[M+CH3COO]- 311.07858 237.5
[M+Na-2H]- 273.03940 176.9
[M]+ 252.06418 171.3
[M]- 252.06528 171.3
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

patents stripe