CID 389551

Nsc685856

Structural Information

Molecular Formula
C16H12ClNO2
SMILES
COC1=CC=C(C=C1)C2=C(C3=C(C2=O)C=CC=C3Cl)N
InChI
InChI=1S/C16H12ClNO2/c1-20-10-7-5-9(6-8-10)13-15(18)14-11(16(13)19)3-2-4-12(14)17/h2-8H,18H2,1H3
InChIKey
CRBQWDWMELQVCD-UHFFFAOYSA-N
Compound name
3-amino-4-chloro-2-(4-methoxyphenyl)inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.05566 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.06294 163.6
[M+Na]+ 308.04488 175.5
[M-H]- 284.04838 172.0
[M+NH4]+ 303.08948 183.3
[M+K]+ 324.01882 169.0
[M+H-H2O]+ 268.05292 157.7
[M+HCOO]- 330.05386 184.3
[M+CH3COO]- 344.06951 177.2
[M+Na-2H]- 306.03033 166.4
[M]+ 285.05511 167.7
[M]- 285.05621 167.7
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

No patent data available for this compound.