CID 1796661

Nsc636721

Structural Information

Molecular Formula
C16H11ClO
SMILES
C\1C2=CC=CC=C2C(=O)/C1=C/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11ClO/c17-14-7-5-11(6-8-14)9-13-10-12-3-1-2-4-15(12)16(13)18/h1-9H,10H2/b13-9+
InChIKey
WCCMOJFVRKHFBN-UKTHLTGXSA-N
Compound name
(2E)-2-[(4-chlorophenyl)methylidene]-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

254.04984 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05712 156.7
[M+Na]+ 277.03906 167.2
[M-H]- 253.04256 164.6
[M+NH4]+ 272.08366 177.7
[M+K]+ 293.01300 159.9
[M+H-H2O]+ 237.04710 150.8
[M+HCOO]- 299.04804 175.6
[M+CH3COO]- 313.06369 170.1
[M+Na-2H]- 275.02451 160.2
[M]+ 254.04929 157.9
[M]- 254.05039 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe