CID 112552

1,1,2,3,3,6-hexamethyl-5-cyanoindan

Structural Information

Molecular Formula
C16H21N
SMILES
CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C#N)(C)C
InChI
InChI=1S/C16H21N/c1-10-7-13-14(8-12(10)9-17)16(5,6)11(2)15(13,3)4/h7-8,11H,1-6H3
InChIKey
IFBLMNBANYFBBN-UHFFFAOYSA-N
Compound name
1,1,2,3,3,6-hexamethyl-2H-indene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

227.1674 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.17468 145.6
[M+Na]+ 250.15662 158.4
[M+NH4]+ 245.20122 154.2
[M+K]+ 266.13056 146.5
[M-H]- 226.16012 141.4
[M+Na-2H]- 248.14207 150.9
[M]+ 227.16685 145.9
[M]- 227.16795 145.9
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