CID 3553439

6-cyano-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene

Structural Information

Molecular Formula
C16H21N
SMILES
CC1=CC2=C(C=C1C#N)C(CCC2(C)C)(C)C
InChI
InChI=1S/C16H21N/c1-11-8-13-14(9-12(11)10-17)16(4,5)7-6-15(13,2)3/h8-9H,6-7H2,1-5H3
InChIKey
JMVYINPIOHLYMK-UHFFFAOYSA-N
Compound name
3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

227.1674 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.17468 152.2
[M+Na]+ 250.15662 164.9
[M-H]- 226.16012 157.4
[M+NH4]+ 245.20122 174.4
[M+K]+ 266.13056 157.9
[M+H-H2O]+ 210.16466 141.6
[M+HCOO]- 272.16560 168.7
[M+CH3COO]- 286.18125 206.3
[M+Na-2H]- 248.14207 157.3
[M]+ 227.16685 147.9
[M]- 227.16795 147.9
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