CID 519194

1-hexyl-4-methylbenzene

Structural Information

Molecular Formula
C13H20
SMILES
CCCCCCC1=CC=C(C=C1)C
InChI
InChI=1S/C13H20/c1-3-4-5-6-7-13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3
InChIKey
BCJOBVWKIGRZCW-UHFFFAOYSA-N
Compound name
1-hexyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

5726
Patents

176.1565 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.16378 141.4
[M+Na]+ 199.14572 148.1
[M-H]- 175.14922 144.7
[M+NH4]+ 194.19032 162.1
[M+K]+ 215.11966 145.4
[M+H-H2O]+ 159.15376 135.6
[M+HCOO]- 221.15470 164.7
[M+CH3COO]- 235.17035 184.8
[M+Na-2H]- 197.13117 146.9
[M]+ 176.15595 143.2
[M]- 176.15705 143.2
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