CID 50850635

(5,6,7,8-tetrahydro-2-naphthoyl)acetonitrile

Structural Information

Molecular Formula
C13H13NO
SMILES
C1CCC2=C(C1)C=CC(=C2)C(=O)CC#N
InChI
InChI=1S/C13H13NO/c14-8-7-13(15)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9H,1-4,7H2
InChIKey
MMCQHIGQRVUVMS-UHFFFAOYSA-N
Compound name
3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

199.09972 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.106996 146.2
[M+Na]+ 222.088938 155.1
[M-H]- 198.092444 149.5
[M+NH4]+ 217.133543 164.3
[M+K]+ 238.062878 149.5
[M+H-H2O]+ 182.096980 133.9
[M+HCOO]- 244.097921 162.7
[M+CH3COO]- 258.113571 197.6
[M+Na-2H]- 220.074386 151.1
[M]+ 199.09917142 139.1
[M]- 199.10026858 139.1
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