CID 36882

2,5-diaminotropone

Structural Information

Molecular Formula
C7H8N2O
SMILES
C1=CC(=O)C(=CC=C1N)N
InChI
InChI=1S/C7H8N2O/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,8H2,(H2,9,10)
InChIKey
SNFONUQYPBCAIH-UHFFFAOYSA-N
Compound name
2,5-diaminocyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

136.06366 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.07094 123.6
[M+Na]+ 159.05288 133.0
[M+NH4]+ 154.09748 131.0
[M+K]+ 175.02682 129.6
[M-H]- 135.05638 126.0
[M+Na-2H]- 157.03833 130.1
[M]+ 136.06311 125.4
[M]- 136.06421 125.4
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

patents stripe