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

19
Patents

164.09496 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.10224 135.0
[M+Na]+ 187.08418 142.6
[M-H]- 163.08768 138.3
[M+NH4]+ 182.12878 154.9
[M+K]+ 203.05812 140.3
[M+H-H2O]+ 147.09222 129.1
[M+HCOO]- 209.09316 159.8
[M+CH3COO]- 223.10881 184.1
[M+Na-2H]- 185.06963 138.9
[M]+ 164.09441 132.2
[M]- 164.09551 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