CID 5328809

Nsc650564

Structural Information

Molecular Formula
C13H7BrN4O2
SMILES
C1=C(C=C(C(=C1O)O)Br)/C=C(\C#N)/C(=C(C#N)C#N)N
InChI
InChI=1S/C13H7BrN4O2/c14-10-2-7(3-11(19)13(10)20)1-8(4-15)12(18)9(5-16)6-17/h1-3,19-20H,18H2/b8-1+
InChIKey
RMDQRGMZCBNAHG-UNXLUWIOSA-N
Compound name
(3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

329.97525 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.98253 176.8
[M+Na]+ 352.96447 184.8
[M-H]- 328.96797 178.4
[M+NH4]+ 348.00907 182.6
[M+K]+ 368.93841 177.8
[M+H-H2O]+ 312.97251 166.0
[M+HCOO]- 374.97345 182.8
[M+CH3COO]- 388.98910 240.9
[M+Na-2H]- 350.94992 173.2
[M]+ 329.97470 174.1
[M]- 329.97580 174.1
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

No patent data available for this compound.