CID 3613698

1,2,3,4,5,6,7-heptamethylnaphthalene

Structural Information

Molecular Formula
C17H22
SMILES
CC1=CC2=C(C(=C(C(=C2C(=C1C)C)C)C)C)C
InChI
InChI=1S/C17H22/c1-9-8-16-13(5)11(3)12(4)15(7)17(16)14(6)10(9)2/h8H,1-7H3
InChIKey
YERYJCYQFSPGAE-UHFFFAOYSA-N
Compound name
1,2,3,4,5,6,7-heptamethylnaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

226.17215 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.17943 150.2
[M+Na]+ 249.16137 162.2
[M-H]- 225.16487 156.4
[M+NH4]+ 244.20597 171.7
[M+K]+ 265.13531 158.0
[M+H-H2O]+ 209.16941 145.0
[M+HCOO]- 271.17035 171.9
[M+CH3COO]- 285.18600 201.2
[M+Na-2H]- 247.14682 152.8
[M]+ 226.17160 154.5
[M]- 226.17270 154.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe