CID 135451680

Nsc686430

Structural Information

Molecular Formula
C19H16N4O2
SMILES
C1=CC=C(C=C1)CN2C=C(N3C2=NC(=C3O)/C=C/4\C=CC=CC4=O)N
InChI
InChI=1S/C19H16N4O2/c20-17-12-22(11-13-6-2-1-3-7-13)19-21-15(18(25)23(17)19)10-14-8-4-5-9-16(14)24/h1-10,12,25H,11,20H2/b14-10+
InChIKey
PKZQOERXEXKQDK-GXDHUFHOSA-N
Compound name
(6E)-6-[(3-amino-1-benzyl-5-hydroxyimidazo[1,2-a]imidazol-6-yl)methylidene]cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.12732 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13460 177.5
[M+Na]+ 355.11654 187.9
[M-H]- 331.12004 184.5
[M+NH4]+ 350.16114 190.9
[M+K]+ 371.09048 180.5
[M+H-H2O]+ 315.12458 168.2
[M+HCOO]- 377.12552 198.6
[M+CH3COO]- 391.14117 188.5
[M+Na-2H]- 353.10199 178.2
[M]+ 332.12677 177.8
[M]- 332.12787 177.8
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.