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 151.1
[M+Na]+ 250.15662 165.4
[M-H]- 226.16012 156.7
[M+NH4]+ 245.20122 175.2
[M+K]+ 266.13056 158.0
[M+H-H2O]+ 210.16466 141.2
[M+HCOO]- 272.16560 169.5
[M+CH3COO]- 286.18125 207.0
[M+Na-2H]- 248.14207 154.6
[M]+ 227.16685 149.1
[M]- 227.16795 149.1
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