CID 1550302

13640-51-2

Structural Information

Molecular Formula
C16H13NO
SMILES
C1C/C(=C\C2=CN=CC=C2)/C(=O)C3=CC=CC=C31
InChI
InChI=1S/C16H13NO/c18-16-14(10-12-4-3-9-17-11-12)8-7-13-5-1-2-6-15(13)16/h1-6,9-11H,7-8H2/b14-10+
InChIKey
FQGOMCZTOHRVAC-GXDHUFHOSA-N
Compound name
(2E)-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

235.09972 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.106996 152.3
[M+Na]+ 258.088938 159.9
[M-H]- 234.092444 158.1
[M+NH4]+ 253.133543 169.4
[M+K]+ 274.062878 154.3
[M+H-H2O]+ 218.096980 143.7
[M+HCOO]- 280.097921 172.2
[M+CH3COO]- 294.113571 164.2
[M+Na-2H]- 256.074386 159.0
[M]+ 235.09917142 149.0
[M]- 235.10026858 149.0
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