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]+ 137.070936 122.3
[M+Na]+ 159.052878 129.0
[M-H]- 135.056384 127.1
[M+NH4]+ 154.097483 142.0
[M+K]+ 175.026818 132.3
[M+H-H2O]+ 119.060920 117.3
[M+HCOO]- 181.061861 147.7
[M+CH3COO]- 195.077511 179.1
[M+Na-2H]- 157.038326 128.3
[M]+ 136.06311142 116.5
[M]- 136.06420858 116.5
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