CID 164235

1h-indene-2-carbonitrile, 3-(1,1-dimethylpropyl)-1-oxo-

Structural Information

Molecular Formula
C15H15NO
SMILES
CCC(C)(C)C1=C(C(=O)C2=CC=CC=C21)C#N
InChI
InChI=1S/C15H15NO/c1-4-15(2,3)13-10-7-5-6-8-11(10)14(17)12(13)9-16/h5-8H,4H2,1-3H3
InChIKey
WWXYVYUCPQOVAM-UHFFFAOYSA-N
Compound name
1-(2-methylbutan-2-yl)-3-oxoindene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

711
Patents

225.11537 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.12265 157.7
[M+Na]+ 248.10459 169.8
[M-H]- 224.10809 162.2
[M+NH4]+ 243.14919 177.4
[M+K]+ 264.07853 163.8
[M+H-H2O]+ 208.11263 146.2
[M+HCOO]- 270.11357 176.3
[M+CH3COO]- 284.12922 203.9
[M+Na-2H]- 246.09004 161.4
[M]+ 225.11482 155.2
[M]- 225.11592 155.2
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