CID 222856

613-57-0

Structural Information

Molecular Formula
C13H9NO
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)CC#N
InChI
InChI=1S/C13H9NO/c14-8-7-13(15)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7H2
InChIKey
GTEKTBPHQPYBPS-UHFFFAOYSA-N
Compound name
3-naphthalen-2-yl-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

195.06842 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.075696 145.9
[M+Na]+ 218.057638 156.6
[M-H]- 194.061144 149.7
[M+NH4]+ 213.102243 164.2
[M+K]+ 234.031578 150.7
[M+H-H2O]+ 178.065680 133.4
[M+HCOO]- 240.066621 164.9
[M+CH3COO]- 254.082271 197.0
[M+Na-2H]- 216.043086 152.4
[M]+ 195.06787142 141.3
[M]- 195.06896858 141.3
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