CID 20216558

1-(3,4-diaminophenyl)propan-1-one

Structural Information

Molecular Formula
C9H12N2O
SMILES
CCC(=O)C1=CC(=C(C=C1)N)N
InChI
InChI=1S/C9H12N2O/c1-2-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,10-11H2,1H3
InChIKey
ATZIKRVJPWERCX-UHFFFAOYSA-N
Compound name
1-(3,4-diaminophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

164.09496 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.102236 135.0
[M+Na]+ 187.084178 142.6
[M-H]- 163.087684 138.3
[M+NH4]+ 182.128783 154.9
[M+K]+ 203.058118 140.3
[M+H-H2O]+ 147.092220 129.1
[M+HCOO]- 209.093161 159.8
[M+CH3COO]- 223.108811 184.1
[M+Na-2H]- 185.069626 138.9
[M]+ 164.09441142 132.2
[M]- 164.09550858 132.2
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