CID 22119013

6-amino-5-chloro-2,3-dihydro-1h-inden-1-one

Structural Information

Molecular Formula
C9H8ClNO
SMILES
C1CC(=O)C2=CC(=C(C=C21)Cl)N
InChI
InChI=1S/C9H8ClNO/c10-7-3-5-1-2-9(12)6(5)4-8(7)11/h3-4H,1-2,11H2
InChIKey
PHFHXNRLFZLFOO-UHFFFAOYSA-N
Compound name
6-amino-5-chloro-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

181.02943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.036706 135.4
[M+Na]+ 204.018648 146.3
[M-H]- 180.022154 140.1
[M+NH4]+ 199.063253 159.2
[M+K]+ 219.992588 141.4
[M+H-H2O]+ 164.026690 131.4
[M+HCOO]- 226.027631 155.4
[M+CH3COO]- 240.043281 181.6
[M+Na-2H]- 202.004096 140.1
[M]+ 181.02888142 135.6
[M]- 181.02997858 135.6
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