CID 94000

1,1,4,4-tetramethyl-6-ethyl-7-cyanotetralin

Structural Information

Molecular Formula
C17H23N
SMILES
CCC1=CC2=C(C=C1C#N)C(CCC2(C)C)(C)C
InChI
InChI=1S/C17H23N/c1-6-12-9-14-15(10-13(12)11-18)17(4,5)8-7-16(14,2)3/h9-10H,6-8H2,1-5H3
InChIKey
LELXPNKVSBCRLR-UHFFFAOYSA-N
Compound name
3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

241.18304 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.19032 156.2
[M+Na]+ 264.17226 168.5
[M-H]- 240.17576 161.1
[M+NH4]+ 259.21686 177.8
[M+K]+ 280.14620 161.2
[M+H-H2O]+ 224.18030 145.4
[M+HCOO]- 286.18124 172.4
[M+CH3COO]- 300.19689 209.0
[M+Na-2H]- 262.15771 160.8
[M]+ 241.18249 152.2
[M]- 241.18359 152.2
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