CID 2063293

39528-62-6

Structural Information

Molecular Formula
C13H15NO
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CC#N
InChI
InChI=1S/C13H15NO/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7H,8H2,1-3H3
InChIKey
LKZFEKFWLCDIBF-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

201.11537 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.12265 147.1
[M+Na]+ 224.10459 158.7
[M+NH4]+ 219.14919 151.6
[M+K]+ 240.07853 149.7
[M-H]- 200.10809 141.3
[M+Na-2H]- 222.09004 150.8
[M]+ 201.11482 146.3
[M]- 201.11592 146.3
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