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

27
Patents

199.09972 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.10700 146.2
[M+Na]+ 222.08894 155.1
[M-H]- 198.09244 149.5
[M+NH4]+ 217.13354 164.3
[M+K]+ 238.06288 149.5
[M+H-H2O]+ 182.09698 133.9
[M+HCOO]- 244.09792 162.7
[M+CH3COO]- 258.11357 197.6
[M+Na-2H]- 220.07439 151.1
[M]+ 199.09917 139.1
[M]- 199.10027 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