CID 14115

Heptylbenzene

Structural Information

Molecular Formula
C13H20
SMILES
CCCCCCCC1=CC=CC=C1
InChI
InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
InChIKey
LBNXAWYDQUGHGX-UHFFFAOYSA-N
Compound name
heptylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

7668
Patents

176.1565 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.16378 142.3
[M+Na]+ 199.14572 155.6
[M+NH4]+ 194.19032 152.0
[M+K]+ 215.11966 146.5
[M-H]- 175.14922 145.8
[M+Na-2H]- 197.13117 150.2
[M]+ 176.15595 145.3
[M]- 176.15705 145.3
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