CID 4352886

3-oxo-3-[4-(propan-2-yl)phenyl]propanenitrile

Structural Information

Molecular Formula
C12H13NO
SMILES
CC(C)C1=CC=C(C=C1)C(=O)CC#N
InChI
InChI=1S/C12H13NO/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13/h3-6,9H,7H2,1-2H3
InChIKey
WHPGQMYJLCNLLE-UHFFFAOYSA-N
Compound name
3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

187.09972 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.106996 143.7
[M+Na]+ 210.088938 152.8
[M-H]- 186.092444 147.0
[M+NH4]+ 205.133543 161.5
[M+K]+ 226.062878 149.7
[M+H-H2O]+ 170.096980 131.4
[M+HCOO]- 232.097921 162.3
[M+CH3COO]- 246.113571 197.4
[M+Na-2H]- 208.074386 146.9
[M]+ 187.09917142 139.4
[M]- 187.10026858 139.4
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