CID 12210105

36646-70-5

Structural Information

Molecular Formula
C12H13NO
SMILES
C1C(CC(=O)C=C1N)C2=CC=CC=C2
InChI
InChI=1S/C12H13NO/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2
InChIKey
VMMNLWBJTKNPSZ-UHFFFAOYSA-N
Compound name
3-amino-5-phenylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

187.09972 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.106996 139.7
[M+Na]+ 210.088938 146.5
[M-H]- 186.092444 145.9
[M+NH4]+ 205.133543 158.8
[M+K]+ 226.062878 143.0
[M+H-H2O]+ 170.096980 132.9
[M+HCOO]- 232.097921 162.8
[M+CH3COO]- 246.113571 184.3
[M+Na-2H]- 208.074386 144.8
[M]+ 187.09917142 135.1
[M]- 187.10026858 135.1
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