CID 122480652

8-amino-1,2,3,5,6,7-hexahydro-s-indacen-1-one

Structural Information

Molecular Formula
C12H13NO
SMILES
C1CC2=CC3=C(C(=O)CC3)C(=C2C1)N
InChI
InChI=1S/C12H13NO/c13-12-9-3-1-2-7(9)6-8-4-5-10(14)11(8)12/h6H,1-5,13H2
InChIKey
CXNGEODZVFCHSS-UHFFFAOYSA-N
Compound name
8-amino-3,5,6,7-tetrahydro-2H-s-indacen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

187.09972 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.106996 139.7
[M+Na]+ 210.088938 148.6
[M-H]- 186.092444 145.1
[M+NH4]+ 205.133543 165.0
[M+K]+ 226.062878 144.6
[M+H-H2O]+ 170.096980 135.1
[M+HCOO]- 232.097921 162.4
[M+CH3COO]- 246.113571 153.6
[M+Na-2H]- 208.074386 142.8
[M]+ 187.09917142 137.2
[M]- 187.10026858 137.2
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