CID 391648

Nsc691192

Structural Information

Molecular Formula
C13H8N4O3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=NC(=C(O3)N)C#N
InChI
InChI=1S/C13H8N4O3/c14-5-9-11(15)20-10(16-9)6-17-12(18)7-3-1-2-4-8(7)13(17)19/h1-4H,6,15H2
InChIKey
KCQGPJIOLVYPSH-UHFFFAOYSA-N
Compound name
5-amino-2-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-oxazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.05963 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.06691 158.7
[M+Na]+ 291.04885 171.4
[M-H]- 267.05235 163.1
[M+NH4]+ 286.09345 173.3
[M+K]+ 307.02279 166.3
[M+H-H2O]+ 251.05689 144.3
[M+HCOO]- 313.05783 177.0
[M+CH3COO]- 327.07348 169.8
[M+Na-2H]- 289.03430 160.1
[M]+ 268.05908 155.4
[M]- 268.06018 155.4
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.